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  • 1995-1999  (167)
  • 1990-1994  (154)
  • 1996  (167)
  • 1994  (154)
  • crystal structure
  • 1
    Electronic Resource
    Electronic Resource
    Structure of 1-(2′-tosyloxyethoxy)-8-tosyloxy-9,10-anthraquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 677-681 
    Details
    ISSN: 1572-8854
    Keywords: Anthraquinone ; crystal structure ; intramolecular hindrance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/c;a=12.938(1),b=11.041(1),c=19.285(2) Å, β=104.314(8)°,Z=4. Refinement based on 1660 unique observed reflections converged toR=0.054. The anthraquinone moiety is distorted due to intramolecular steric hindrance from the tosylate groups.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01991963
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure ofmer,trans-[Ru(NO2)(trpy) (PPh3) 2 + ][PF 6 − ]: a “problem structure” (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 853-859 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; terpyridine ; triphenylphosphine ; ruthenium-nitro complex ; crystal structure ; pseudo-lattice
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexmer,trans-[Ru(NO2)(trpy)(PPh3) 2 + ][PF 6 − ] crystallizes in the centrosymmetric monoclinic space groupP21/n withZ=4; the ruthenium atom lies close toy=1/4 and all data withh+l=2n+1 are systematically weak. The trpy ligand is not strictly planar, but has a “dish-like” geometry. The nitro ligand is rotated from the plane of the Ru(trpy) moiety, the N3Ru/NO2 interplanar angle being 32.5o. Ruthenium-ligand distances are: Ru−PPh3=2.418(4) Å and 2.429(4) Å, Ru−NO2=2.063(12) Å, Ru−N(trpy, outer)=2.100(12) Å and 2.116(12) Å and Ru−N(trpy, central)=2.004(11) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01670319
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular structure and hydrogen bonding of 4-dimethylaminopyridinioacetate in its crystalline dihydrate and hydrochloride trihydrate, L·2H2O and [L2H]Cl·3H2O (L=p-Me2NC5H4N+CH2CO2 −) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 133-139 
    Details
    ISSN: 1572-8854
    Keywords: Betaine ; 4-dimethylaminopyridinioacetate ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystalline dihydrate and hydrochloride trihydrate of a new betaine, namely, L·2H2O (1) and [L2H]Cl·3H2O(2) (L=p-Me2NC5H4N+CH2CO2), have been synthesized and characterized by X-ray crystallography. Molecule L in compound1 [space groupPbcn, witha=15.732(3),b=7.894(2),c=18.304(4) Å, andZ=8] possesses approximateC s symmetry. The formation of hydrogen bonds by water molecules bridging neighboring carboxy oxygen atoms leads to an infinite two-dimensional network composed of a packing of two different kinds of 12-membered rings. In compound2 [space group PT witha=7.341(2),b=9.543(2),c=17.010(4) Å, α=82.43(2)°, δ=80.34(2)°, λ=74.05(2)°, andZ=2], the carboxylate groups of a pair of betaine molecules are bridged by a proton to form a dimeric cation L2H+ with a very strong asymmetric hydrogen bond of length 2.464(7) Å. The crystal structure features a hydrogen-bonded corrugated ribbon comprising an alternate arrangement of edge-sharing centrosymmetric (H2O)4(Cl−)2 and (H2O)4 rings running parallel to thea axis.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01669730
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of the bidentate ligand 2,2-di(1-pyrazolyl)propane, CH3C(C3N2H3)2CH3 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 179-183 
    Details
    ISSN: 1572-8854
    Keywords: Bidentate ligand ; crystal structure ; pyrazolyl group ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound lies on a site of C2 symmetry, with the two planar pyrazolyl moieties oriented at 86.1° to one another. The hydrogen atoms were located and refined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01673667
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  • 5
    Electronic Resource
    Electronic Resource
    A hydrogen-bonded dichloromethane-perchlorate-water channel in the crystal structure ofcis-[Ru(bpy)2{PPh-(o-tolyl)2}Cl+][ClO4 −]·CH2Cl2·H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 67-73 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) ; bipyridyl ; phenyldi(o-tolyl)phosphine ; solvate ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2{PPh(o-tolyl)2}Cl+][ClO4 −] crystallized from a solution in dichloromethane as the dichloromethane-water solvate. The structure was refined toR=4.5% for those 2433 reflections with |F o|〉6σ(|F o|). The octahedral Ru(II) cation is associated with metal-ligand distances as follows: Ru−Cl=2.434(3)Å, Ru-PPh(o-tol)2=2.382(2)Å, and Ru−N=2.037(7)–2.088(7)Å. The structure is stabilized by a hydrogen-bonded CH2Cl2...ClO4 −...H2O channel which incorporates adventitious water of crystallization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02018700
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  • 6
    Electronic Resource
    Electronic Resource
    The structure of N,N′-bis(2-hydroxyphenyl)butanediamide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 661-665 
    Details
    ISSN: 1572-8854
    Keywords: N,N′-bis(2-hydroxyphenyl)butanediamide ; crystal structure ; hydrolysis product
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of N,N′-bis(2-hydroxyphenyl)butanediamide has been determined. The molecule consists of two 2-hydroxyphenyl moieties which are attached (at the 2 position) to the two nitrogens of the butanediamide. The compound C16H16N2O4 crystallizes in the monoclinic space group P21/c witha=5.576(1),b=4.8853(6),c=25.397(6) Å and β=90.58(1)°.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01991961
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  • 7
    Electronic Resource
    Electronic Resource
    Crystal structure of the methanol solvate of (η5-cyclopentadienyl)[1,2-bis(diphenylphosphino)ethane] nitroruthunium(II) Ru(η5-C5H5)dppe)(NO2)·CH3OH (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 489-495 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; organoruthenium compound ; bis(1,2-diphenylphosphino)ethane ligand ; ruthenium-nitro complex ; crystal structure ; cyclopentadienyl derivative ; methanol solvate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title complex crystallizes in the centrosymmetric monoclinic space group C2/c (No. 15) withZ=8. The structure was refined toR=4.49% for those 2745 independent reflections with 2θ=5–50o and |F σ|〉6σ(F). Ruthenium-ligand distances are as follows: Ru-P=2.284(2) and 2.286(2) Å, Ru-NO2=2.049(6) Å and Ru-C(Cp)=2.210(10)-2.246(9) Å. Bond lengths within the nitro ligand are N(1)-O(1)=1.226(10) Å and N(1)-O(2)=1.244(10) Å. The methanol of solvation is ordered but is subject to large thermal vibrational motions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668310
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal structure ofmer,trans-[Ru(NO2)(trpy)(PPr3) 2 + ][ClO 4 − ], a species with disordered PPr3 and NO2 ligands (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 543-551 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; tri-n-propylphosphine ; terpyridine ; ruthenium-nitro complex ; crystal structure ; disordered ligands
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexmer,trans-[Ru(NO2)(trpy)(PPr3) 2 + ][ClO 4 − ]crystallizes in the centrosymmetric orthorhombic space group Pnma withZ=4. Both the ruthenium(II) cation and the perchlorate ligand lie about crystallographic mirror planes. The nitro ligand is not coplanar with the Ru(trpy) moiety and suffers from two fold disorder about its Ru−N bond such that the two sets of oxygen atoms have symmetry-related sites above or below the crystallographic mirror plane. The n-propyl groups within the PPr3 ligands suffer from disorder of their C(α) and C(β) atoms but share common C(γ) sites. Ruthenium-ligand distances are: Ru−PPr3=2.398(2)Å, Ru−NO2=2.053(7) Å, Ru−N(trpy, outer)=2.078(6) and 2.092(6) Å and Ru−N(trpy, central) =1.965(6) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668413
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  • 9
    Electronic Resource
    Electronic Resource
    Formation of copper(II) coordination polymers by a flexible double betaine: [{Cu(L)X2(H2O)} n ]·2nH2O [X=Cl, Br] and [{Cu(L)(H2O)4} n ](ClO4)2n ·2nH2O [L=−O2CCH (Me3N+)CH2CH2CH(Me3N+)CO 2 − ] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 471-477 
    Details
    ISSN: 1572-8854
    Keywords: Copper(II) complex ; crystal structure ; coordination polymer ; betaine ; dicarboxylate ligand
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Three polymeric copper(II) complexes of a flexible double betaine, namely, [{Cu(L)Cl2(H2O)} n ]·2 n H2O (1), [{Cu(L)Br2(H2O)} n ]·2nH2O (2), and [{Cu(L)(H2O)4} n ](ClO4)2n ·2nH2O (3) [L=−O2CCH(Me3N+)CH2CH2CH(Me3N+CO2], have been prepared and characterized by singlecrystal X-ray analysis. Isomorphous complexes (1) and (2) crystallize in space groupC2/c (No. 15) witha=17.725(3),b=5.958(2),c=19.077(3) Å, β=110.70(1)o,V=1881.4(4) Å3, Z=4 anda=18.268(4),b=5.948(3),c=19.166(5) Å, β=109.08(2)o,V=1964.7(9) Å3, Z=4, respectively. Complex (3) belongs to space groupPĪ (No. 2) witha=6.203(1),b=9.293(2),c=12.035(2) Å, α=86.56(2), β=87.33(3), γ=71.23(2)o,V=655.4(2) Å3 and Z=1. The crystal structure of (1) and (2) features an infinite zigzag chain composed of an alternate arrangement of metal atoms and double betaines ligands, with each Cu(II) atom in a distorted CuX2O3 [X-Cl, Br] square-pyramidal geometry, and hydrogen bonding between adjacent chains leads to a layer structure concentrated the (200) family of planes. Complex (3) exhibits a layer structure corresponding to the (001) family of planes, in which neighboring chains constructed from the metal atoms and the double betaine ligands are cross-linked by hydrogen bonding between the aqua ligands. The Cu(II) atom is coordinated in a CuO6 octahedral geometry with Jahn-Teller distortion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668307
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  • 10
    Electronic Resource
    Electronic Resource
    Crystal structure of aquo (hydroxo) (ethylenediaminetetraacetato) sodium(I) tin(IV), NaSn(OH)(edta)(H2O) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 503-508 
    Details
    ISSN: 1572-8854
    Keywords: Tin(IV) sodium(I) complex ; ethylenediaminetetraacetic acid ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract NaSn(OH)(edta)(H2O) is monoclinic, space groupP21/c, witha=9.747(3)Å,b=9.121(3)Å,c=16.430(6)Å, β=98.69(4)°, Å3, andZ=4. The coordination environment of Sn(IV) is a capped octahedron. Sn−O distances range from 1.990(6)Å to 2.351(7)Å. Na(I) is five coordinated to three different edta molecules. Na−O distances range from 2.283(9)Å to 2.414(7)Å. The edta ligand presents the E, G/R conformation. The crystal structure is composed of sheets parallel to (001): inside a sheet Sn(OH)(edta) molecules are connected to each other by the Na(I) interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668312
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  • 11
    Electronic Resource
    Electronic Resource
    Geometry of lidocaine-like molecules. 1. Crystal structure of tocainide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 515-518 
    Details
    ISSN: 1572-8854
    Keywords: Antiarrhythmic agent ; crystal structure ; absolute configuration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the orthorhombic space groupP212121, withZ=4,a=4.770(1)Å,b=6.620(1)Å,c=37.550(7)Å,R=0.04. The most important factors affecting conformation of the molecules are: the protonation state of the N(9) atom andortho-substitution of the benzene ring in the acetanilide system. Protonation promotes an extended form of the molecule and 2,6-substitution forces a twist of at least 60° between the benzene ring and amide group planes. The resulting separation of lipophilic (xylidine) and amine groups, being two important pharmacophores, equals about 5Å in tocainide and all other structures comprising the amino-2,6-dimethylacetanilide system.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668314
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  • 12
    Electronic Resource
    Electronic Resource
    Structure of a binuclear silver(I) complex [Ph3PAg(O2CCH2Ph)]2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 553-557 
    Details
    ISSN: 1572-8854
    Keywords: Silver(I) complex ; synthesis ; crystal structure ; spectroscopic properties
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction of [Ph3PAgI]4 with sodium phenylacetate in MeOH and CH2Cl2 at room temperature gave rise to a binuclear silver complex with triphenylphosphine and phenylacetate mixed ligands, [Ph3PAg(O2CCH2Ph)]2. The crystal and molecular structure of the complex has been determined by single crystal X-ray diffraction analysis. The space group is $$P\bar 1$$ witha=9.198(2),b=9.516(2),c=13.842(3) Å, α=102.00(3), β=108.34(3), γ=93.58(3)°,Z=1, andDc=1.506 g cm−3. The silver atoms are each coordinated by one phosphorus atom from triphenylphosphine and two oxygen atoms from the carboxylate groups in a T-shape. The complex is further characterized by its IR,1H, and31P NMR spectra.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668414
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  • 13
    Electronic Resource
    Electronic Resource
    A double-bonded niobium(III) compound with a formamidinate core: Nb2(μ-SMe)2(μ-DTolF)2 (η2-DTolF)2.2 toluene, DToIF= di-p-tolylformamidinate (1996)
    Springer
    Journal of cluster science 7 (1996), S. 655-662 
    Details
    ISSN: 1572-8862
    Keywords: Niobium(III) ; edge-sharing bioctahedra ; di-p-tolylformamidinato ; thiomethoxide ; double-bond ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The reaction of NaEt3BH with Nb2(μ-SMe2)3Cl6 results in the transfer of a hydride ion to dimethylthioether with concomitant production of methane. Further reaction with potassium di-p-tolylformamidinate, KDTolF, yields Nb2(μ-SMe)2(μ-DTolF)2η2-DTolF:)2.2 toluene, 1. In the latter, two thiomethoxide ions and two DTolF groups bridge the trivalent niobium atoms. Each of the other two DTolF groups chelate a metal atom to give the molecule an edge-sharing bioctahedral structure, The niobium-niobium distance of 2.655(2) A is consistent with the presence of a double bond between the metal atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01165807
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  • 14
    Electronic Resource
    Electronic Resource
    Crystal structure of the hemitoluene solvate of racemiccis-bis(bipyridyl)chloro(tri-n-propylphosphine)ruthenium(II) perchlorate, a species with disordered PPr3 and toluene moieties (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 667-675 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; tri-n-propylphosphine ; bipyridyl ; crystal structure ; disorder
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2(PPr3)Cl+][ClO 4 − ] · 0.5 (toluene) crystallizes as a racemate in the monoclinic space group P21/n. Both the PPr3 ligand and the toluene of crystallization are subject to disorder. Ruthenium—ligand distances are: Ru−PPr3=2.348(2) Å, Ru−Cl=2.426(2) Å and Ru−N(bpy)=2.035(6)–2.112(5) Å.
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    URL: http://dx.doi.org/10.1007/BF01991962
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  • 15
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of a dinuclear organometallic phosphonium ylid complex, [(η5-C5H5(CO)C2(ε-CO)(ε-CHP(C6H5)3)+][PF – 6 ] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 683-690 
    Details
    ISSN: 1572-8854
    Keywords: Organoiron complex ; dinuclear complex ; crystal structure ; phosphonium ylid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric monoclinic space group P21/n withZ=4. The cation consists of two (η5-C5h5)Fe(CO) units which are linked via a metal-metal bond (Fe(1)−Fe(2)=2.530(1) Å), a bridging carbonyl ligand (Fe(1)−C(4)=1.912(8) Å. Fe(2)−C(4)=1.940(9) Å) and a bridging phosphonium ylid ligand (Fe(1)−C(1)=1.991(6) Å, Fe(2)−C(1)=1.985(6) Å and C(1)−P(1)=1.781(6) Å).
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    URL: http://dx.doi.org/10.1007/BF01991964
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  • 16
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of [(C6H5)2P(=0)(CH2CH2N(CH3)3 +][I−] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 747-752 
    Details
    ISSN: 1572-8854
    Keywords: Phosphine oxide ; quaternary ammonium ; water-soluble phosphine ; crystal structure ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric triclinic space group $$P\bar 1$$ withZ=4. The crystallographic asymmetric unit contains two independent cations; interatomic distances within these include P=O=1.47(1) and 1.47(1) Å, P−C6H5=1.78(2)–1.81(1)Å and P−CH2CH2NMe3 +=1.80(1) and 1.81(1) Å. The phosphine oxide moiety is involved in intermolecular hydrogen bonding ()...H−C, with O...H≥2.42Å) and the iodide is involved in I...H−C contacts with I...H≥3.10Å.
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    URL: http://dx.doi.org/10.1007/BF01664651
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  • 17
    Electronic Resource
    Electronic Resource
    The 1∶1-adduct of chlorotriphenyltin with 2′,6′-dimethoxyflavone: a potential fungicide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 691-694 
    Details
    ISSN: 1572-8854
    Keywords: Organotin ; crystal structure ; flavone
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The 1∶1 adduct of chlorotriphenyltin with 2′,6′-dimethoxyflavone, (C35H29O4ClSn)Mr=667.78, crystallizes in the triclinic space groupP1 with the following data:a-9.094(2),b=12.369(3),c=14.674(3) Å, α=74.78(2), β=77.00(2), γ=73.06(3)°,V=1503.8(4) Å3,Z=2, Mo-Kα, μ=9, 8 cm−1,Dc=1.475 g cm−3, F(000)=676,T=293K. The structure was solved by direct-methods and has been refined to a finalR value (l〉3σ(I)) of 0.0301. The flavone coordinates to the tin atom through the carbonyl oxygen atom. The metal center exhibits a trigonal bipyramidal configuration with the three phenyl groups in equatorial positions.
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    URL: http://dx.doi.org/10.1007/BF01991965
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  • 18
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of di(1-pyrazolyl)methane, CH2(C3N2H3)2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 93-97 
    Details
    ISSN: 1572-8854
    Keywords: Pyrazolyl group ; crystal structure ; bidentate ligand ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound consists of two planar pyrazolyl fragments oriented at 73.0° to each other and linked to a common carbon atom. All hydrogen atoms were located unambiguously and their positions were refined.
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    URL: http://dx.doi.org/10.1007/BF01669723
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  • 19
    Electronic Resource
    Electronic Resource
    Crystal structure ofcis-[Ru(bpy)2{PPh2(o-tol)}Cl][ClO4]·1.5(CH2Cl2), a structure containing both ordered and disordered dichloromethane molecules of crystallization (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 111-116 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; bipyridyl ; diphenyl(o-tolyl)phosphine ; dichloromethane solvate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2 {PPh2(o-tol)}Cl][ClO4] crystallizes from dichloromethane as the sesqui-dichloromethane solvate. The complex crystallizes in the monoclinic space group P21/n with Z=4. The structure was refined toR=5.50% for those 2552 independent reflections with |F 0|〉6σ(|F 0|) The octahedral Ru(II) cation is associated with the following bond lengths: Ru-PPh2(o-tol)=2.360(3)Å. Ru−Cl=2.433(2)Å and Ru−N(bpy)=2.041(8)–2.095(8)Å. Both the perchlorate anion and the dichloromethane molecules of solvation exhibit large amplitudes of vibration. One dichloromethane molecule lies in a general position, the other lies about an inversion center and suffers from disorder.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01669726
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  • 20
    Electronic Resource
    Electronic Resource
    Trifluoromethyl group disorder in crystalline 2,8-bis(trifluoromethyl)-4-hydroxymethylquinoline (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 615-619 
    Details
    ISSN: 1572-8854
    Keywords: Disordered trifluoromethyl group ; quinoline ; crystal structure ; AM1 calculation ; mefloquine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallized in space groupPna21 with lattice constantsa=13.406(1),b=18.799 (4), andc=4.785(1). The molecule is essentially flat with only fluorine atoms, methylene hydrogen atoms, and the hydroxyl hydrogen atom out of the plane of the quinoline ring. Only one of the trifluoromethyl groups of the title compound is disordered following a pattern observed in other crystal structures. Quantum chemical calculations at the AM1 level are consistent with this phenomenon. Although the carbon atom of the fixed trifluoromethyl group is further from the quinoline nitrogen atom than the carbon atom of the disordered trifluoromethyl group, the fluorine atoms of the fixed trifluoromethyl group more closely approach the quinoline nitrogen atom by 0.3 Å if the C(8)−C(10) bond in the crystal structure is freely rotated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01668622
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  • 21
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    Electronic Resource
    Reactions of the dirhenium(II) complexes Re2X4(dppm)2 (X= Cl, Br; dppm = Ph2PCH2PPh2) with isocyanides. Part IX. New isomeric forms of the mixed carbonyl-isocyanide dirhenium(II) Complexes Re2 Cl4(dppm)2(CO)(CNxyl) and [Re2Cl3(dppm)2(CO)(CNxyl)2]O3SCF3 The X-ray crystal structure of [(xyl NC)2ClRe(μ-dppm)2ReCl2(CO)] O3SCF3 (1996)
    Springer
    Journal of cluster science 7 (1996), S. 155-166 
    Details
    ISSN: 1572-8862
    Keywords: Rhenium ; dirhenium complexes ; rhenium-rhenium multiple bonds ; isocyanide ligands ; carbonyl ligand ; structural isomers ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The monocarbonyl complex Re2Cl4(µ-dppm)2(CO) reacts with xylyl isocyanide in acetonitrile to afford the bioctahedral complex (CO)Cl2Re(µ-dppm)2 ReCl2(CNxyl), 2b. This is a different structural isomer from the edge-sharing bioctahedral complex Cl2Re(µ-Cl)(µ-dppm)2ReCl(CNxyl) or this same stoichiometry which A formed when acetone is be reaction solvent. The complex2b reacts with a further equivalent of xylNC in the presence of TlO3SCF3 in dichloromethane to form a red complex of composition [Re2Cl3(µ-dppm)2 (CO)(CNxyl)2]O3SCF3. 3, which has the open bioctahedral structure [(xylNC)2ClRe(µ-dppm)2ReCl2(CO)]O3SCF3. This is a third isomeric form of this dirhenium cation: the previously isolated green and yellow forms have edge-sharing bioctahedral structures. Crystal data for3 at 295 K: orthorhombic space group Pbca (No. 61) witha=22.654(5) Å,b=22.717(4) Å,c=27.324(4) A,V= 14061(7) Å3, andZ = 8. The structure was refined to R = 0.059 (R, = 0.134 ) for 14164 data. The Re-Re distance is 2.3833(8) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01166054
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  • 22
    Electronic Resource
    Electronic Resource
    Ligand displacement reactions from the coordination sphere of cobalt complexes. Part II: The displacement of ligands of [cis-Co(en)2Cl2]Cl by potassium squarate. The crystal and molecular structure of a compound with idealized formula of [cis-Co(en)2(H2O)Br]2[trans-(C2O4 2−(C2O4H−)Co-trans-(H2O)2(OH)2]Br2 (I) (1996)
    Springer
    Structural chemistry 7 (1996), S. 233-240 
    Details
    ISSN: 1572-9001
    Keywords: Cobalt complexes ; potassium squarate ; crystal structure ; molecular structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Compound (I), idealized as Br4Co3O14N8C16H41 (see text), crystallizes in the triclinic space groupP¯ 1 (No. 2) with cell constants ofa=7.4470(7),b=7.9648(4),c=15.2223(8),α=96.338(4)ℴΒ=93.504(6)ℴ,γ=112.894(6)ℴ,V=821.328 å3, and d(calc; MW=1065.97,z=1)=2.155 gm-cm−3. Data (3880 total reflections) were collected over the range 2ℴ ≤ 2θ ≤ 55ℴ and corrected for absorption (Μ=63.69 cm−1) using data from Psi scans. The unexpectedly isolated compound contains a [cis-Co(en)2Br(OH)]+ cation, while the anion contains a central Co(III) surrounded by two mondentate,trans-squarato ligands, twotrans-hydroxo, and two waters. The waters and hydroxy ligands were identified by determining, experimentally, the presence and positions of their respective hydrogens. Given the need for overall electroneutrality, one squarato ligand must be a dianion (Sq2−) and the other a monoanion (SqH−); however, since the ion bearing the squarato ligands sits at an inversion center, the hydrogen of the latter must be disordered. Refinement of the heavy atoms with anisotropic thermal parameters and fixed hydrogen positions (B's fixed at) led to the finalR(F) andR W(F) factors of 0.036 and 0.042, respectively. (I) was obtained during efforts to prepare [Co(en)2(squarate)]Br by the displacement of two chloro ligands from the coordination sphere of [cis-Co(en)2Cl2]Cl by K2 (squarate) followed by addition of NaBr. Compound (I) appears to be the first example of a coordination compound in which squarate2− and squarate H− anions are present as ligands to a transition metal ion. A search of the Cambridge file (to 1992) produced no known examples of Co(III) squarates. Thus, (I) appears to also be the first example of its kind.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02281234
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  • 23
    Electronic Resource
    Electronic Resource
    Structural variation and recovery of superconductivity by Ca substitution in Y0.4Pr0.6Bs2−x Ca x Cu3 (1996)
    Springer
    Journal of superconductivity 9 (1996), S. 89-91 
    Details
    ISSN: 1572-9605
    Keywords: Y0.4Pr0.6Ba2−xCaxCu3O7−δ ; superconductivity ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Abstract Y0.4Pr0.6Ba2−xCaxCu3O7−δ polycrystalline samples were prepared and investigated. The Ca substitution led to a structural variation toward tetragonal symmetry, possibly due to the structural modification within the Cu(1)O layer. Superconductivity and metallic conduction were recovered whenx≥0.2, giving one more evidence for the existence of the ion-size effect at the Ba site.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00728431
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  • 24
    Electronic Resource
    Electronic Resource
    On the crystallization behavior of cold-drawn syndiotactic polypropylene (1996)
    Springer
    Colloid & polymer science 274 (1996), S. 1006-1011 
    Details
    ISSN: 1435-1536
    Keywords: Syndiotactic polypropylene ; cold stretching ; chain conformation ; crystal structure ; crystallization behavior
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Notes: Abstract The influence of the chain conformation on the crystallization behavior of cold-drawn syndiotactic polypropylene (sPP) has been investigated. The conformational and structural changes depending on drawing conditions and thermal treatments has been observed by x-ray diffraction, infra-red spectroscopy and modulated differential scanning calorimetry. A nucleation and crystal growth model is introduced, which explains the low crystallinity of cold-drawn sPP.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00656632
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  • 25
    Electronic Resource
    Electronic Resource
    The crystal structures and thermal shrinkage properties of aromatic polyimide fibers (1996)
    Springer
    Journal of thermal analysis and calorimetry 46 (1996), S. 719-731 
    Details
    ISSN: 1572-8943
    Keywords: aromatic polyimide fiber ; as-spun fiber ; crystallization ; crystal structure ; crystal unit cell ; draw ratio ; dry-jet wet spinning ; isotropic solution ; modulus ; self-elongation ; tensile strength ; thermal shrinkage stress ; thermal shrinkage strain ; thermomechnical analysis ; triclinic ; wide angle X-ray diffraction ; zone drawing
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Three aromatic polyimides based on 3,3′,4,4′-biphenyl-tetracarboxylic dianhydride (BPDA) and three different diamines 2,2′-bis(trifluoromethyl)-4,4′-diaminobiphenyl (PFMB), 2,2′-dimethyl-4, 4′-diaminophenyl (DMB) or 3,3′-dimethylbenzidine (OTOL) have been synthesized. These polyimides are soluble in hotp-chlorophenol,m-cresol or other phenolic solvents. Fibers have been spun from isotropic solutions using a dry-jet wet spinning method. The as-spun fibers generally exhibit low tensile properties, and can be drawn at elevated temperatures (〉380° C) up to a draw ratio of 10 times. Remarkable increases in tensile strength and modulus are achieved after drawing and annealing. The crystal structures of highly drawn fibers were determinedvia wide angle X-ray diffraction (WAXD). The crystal unit cell lattices have been determined to be monoclinic for BPDA-PFMB and triclinic for both BPDA-DMB and BPDA-OTOL. Thermomechanical analysis (TMA) was used to measure thermal shrinkage stress and strain. A selfelongation has been found in the temperature region around 450°C. This phenomenon can be explained as resulting from the structural development in the fibers as evidencedvia WAXD observations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01983598
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  • 26
    Electronic Resource
    Electronic Resource
    Tryptophan-derived peptides. 1: Crystal structure and solution conformation of Boc-Gly-Trp-Ala-OtBu (1996)
    Springer
    Structural chemistry 7 (1996), S. 103-110 
    Details
    ISSN: 1572-9001
    Keywords: Protected tripeptide ; solution structure ; crystal structure ; X-ray analysis ; NMR analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The solid-state structure of Boc-Gly-Trp-Ala-OBut was determined by single-crystal X-ray diffraction analysis. The tripeptide gave crystals belonging to the orthorhombic systemP212121 and at 122.0(5) K:a=11.0663(12),b=14.107(2),c=17.275(2) Å,V=2697.0(5) Å3Z=4,R(F)=0.0259, andR w(F)=0.0695. The peptide adopts a type-Iβ-turn in the solid state with a single, rather weak, intramolecular hydrogen bond between the Boc-CO and Ala-NH groups (N⋯O 3.082(1) Å, 〈NH⋯O 167(1)°). The conformation of the Boc-Gly-Trp-Ala-OBut peptide has also been studied by1H NMR spectroscopy. The solvent and temperature dependencies of NH chemical shifts suggests that this hydrogen bond is broken and that all amide protons are solvent exposed in CDCl3 and (CD3)2SO.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02278735
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  • 27
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    The molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], solubilization of long alkyl chain silver carboxylates (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 99-105 
    Details
    ISSN: 1572-8854
    Keywords: Silver ; stearate ; triphenylphosphine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], has been determined by single crystal X-ray analysis: the space group is PT witha=12.021(4),b=13.916(5)1,c=14.678(5) Å, α=95.952(5), β=101.249(6), γ=93.259(5)°,V=2388(2) Å3, andD calc=1.293 g/cm3 forZ=2. The silver is four coordinate: the carboxylate symmetrically chelates the silver while the triphenylphosphine ligands occupy the third and fourth coordination sites. The strong bonding nature of the phosphine ligands, as indicated by the Ag−P bond lengths, 2.446(3) and 2.424(3) Å, dominates the coordination sphere of the silver and forces the initial carboxylate ligand to rearrange from bridging to chelating resulting in weaker Ag−O bonds, as indicated by the extended Ag−O bond lengths, 2.399(8) and 2.449(8) Å. Unlike the free acid, the long hydrocarbon chain is not linear, and exhibits disorder in the lattice. The structure of the title complex explains the dramatic shift in solubility properties compared to the starting phosphine free silver carboxylate.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01669724
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  • 28
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    Solid-state formation of an inclusion compound of cholic acid withp-toluidine (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 185-189 
    Details
    ISSN: 1572-8854
    Keywords: Solid-solid reaction ; inclusion compound ; p-toluidine ; cholic acid ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Cholic acid undergoes solid-solid reactions with some aromatic molecules to form inclusion compounds. Simple shaking of a mixture of powdered cholic acid andp-toluidine results in formation of the 1∶1 (host:guest) inclusion compound which has the same structure as that formed by conventional crystallization methods: monoclinic space groupP21 witha=13.577(4),b=8.078(2),c=14.182(6) Å, β=114.42(3)°,Z=2 andR 1=0.061 for 2680 unique reflections.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01673668
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  • 29
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    Synthesis and structure determination of 3α-triphenylstannyl-cholest-5-ene (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 219-222 
    Details
    ISSN: 1572-8854
    Keywords: Steroid ; organometallic ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 3α-Triphenylstannylcholest-5-ene (1) has been synthesised and its molecular structure has been determined by single crystal X-ray diffraction. Refinement in the triclinic space groupP1 witha=7.805(6),b=7.862(5),c=32.351(10)Å, α=90.87(8), β=94.77(8) and γ=101.15(4)o converged atR=0.063. One of the two crystallographically independent molecules in the unit cell has a patially disordered side chain. The bond lengths and valency angles about tin indicate some steric hindrance due to the proximity of one of the phenyl rings with the B ring of the steroid nucleus.
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    URL: http://dx.doi.org/10.1007/BF01673674
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  • 30
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    Synthesis ofcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ] and the crystal structure of its disordered hemiacetonitrile, hemitoluene solvate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 267-275 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; disordered structure ; crystal structure ; solvate ; triphenylphosphine ; bipyridyl
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ·0.5(toluene)·0.5(MeCN), where 4,4′-(t-Bu)2bpy=4,4′-di(t-butyl)-2,2′-bipyridyl crystallizes with an ordered racemic mixture of the chiral cations in the centrosymmetric triclinic space group $$P\bar 1$$ (No. 2). The structure was refined toR=4.42% for those 6426 reflections with 20=5–50o and |F o|〉6σ(F). Ruthenium ligand distances are Ru−Cl=2.423(2)Å, Ru−PPh3=2.346(2)Å and Ru−N=2.056(4)–2.098(4)Å. Both the Ru(II)-containing cation and the perchlorate anion are ordered, but the toluene and acetonitrile exhibit an interesting type of scrambled disorder about the inversion center atx=1,y=1/2,z=0.
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    URL: http://dx.doi.org/10.1007/BF01677780
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  • 31
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    Crystal and molecular structure of β-resorcylidene aminoguanidine copper(II) complex (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 841-846 
    Details
    ISSN: 1572-8854
    Keywords: Cu(II) resorcylidene aminoguanidine ; synthesis ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The tridentate Schiff base, β-resorcylidene aminoguanidine (RAG)1 was synthesized from 2,4-dihydroxybenzaldehyde and aminoguanidine and complexed with copper(II) to form a copper(II)-β-resorcylidene aminoguanidine (Cu-RAG)2 complex. X-ray diffraction analysis of compound2 (orthorhombic, Pnma,a=11.674(1);b=6.7198(7);c=17.836(2) Å) revealed a square-planar copper(II) cation with a tridentate·ligand bound through two nitrogen atoms (N1 and N3) of the aminoguanidine moiety and an oxygen (O1) of the monodeprotonated dihydroxybenzaldehyde function. The remaining coordination site was occupied by chloride and the structure was rigidly planar as demanded by the restrictions of the crystallographic space group. The unit cell contents exhibited an extended sheet-like structure constructed via hydrogen bonds both intermolecularly and involving two water molecules (O3 and O4) also restricted by the same mirror symmetry. The remaining water (O5) provided for interlayer hydrogen bonding.
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    URL: http://dx.doi.org/10.1007/BF01670317
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  • 32
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    Crystal structure and molecular dynamics simulation of tri-o-thymotide clathrates with thiophene as guest molecule (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 461-465 
    Details
    ISSN: 1572-8854
    Keywords: Molecular dynamics ; crystal structure ; TOT clathrate ; thiophene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Tri-o-thymotide (TOT) forms a cage-type clathrate with the thiophene guest molecule in a host:guest ratio of 2∶1. This clathrate crystallizes in the trigonal system (space groupP3121). The unit cell, of dimensionsa=b=13.585(4),c=29.914(12)Å, contains 6 TOT and one thiophene molecule. The crystal structure, established by direct methods (R=0.053), indicates that the host cavity has an oblate-ellipsoid shape with a crystallographic twofold axis parallel to the largest dimension of the cage. The guest molecule within the cavity is disordered. Molecular dynamics simulations have been performed and indicate that the guest molecules have hindered molecular freedom around the shortest ellipsoid axis of the cavity, and may produce a dynamic disorder in the cage of the TOT clathrate.
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    URL: http://dx.doi.org/10.1007/BF01668305
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  • 33
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    Structures of 355-1355-1355-1tricarbonyl: structural evidence for the near-electroneutrality of the dialkylacetal substituent (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 355-360 
    Details
    ISSN: 1572-8854
    Keywords: Chromium ; carbonyl ; arene ; acetal ; crystal structure ; conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structures of the (benzene dialkylacetal)tricarbonyl chromium complexes [η6-C6H5-CH(OR)2]Cr(CO)6 (R=Me,1; Et,2), are reported. The compounds were examined as part of a study of the conformations of the tripodal tricarbonylchromium group. For [η6-C6H5-CH(OMe)2]Cr(CO)3,1, monoclinic,P21/c (# 14),a=15.235(1) Å,b=6.5304(5) Å,c=12.702 Å, β=103.197(1)o,Z=4. For [η6-C6H5-CH(OEt)2]Cr(CO)3,2, monoclinic,P21/c (# 14),a=9.859(3) Å,b=10.547(3) Å,c=15.138(3) Å, β=108.42(2)o,Z=4. The data show that the molecules adopt the expected “three-legged piano stool” structure. The carbonyl ligands in1 adopt an eclipsed arrangement with respect to the arene ring and its substituent, while those in2 are staggered. These conformations are consistent with the notion that the acetal substituent behaves largely as an electroneutral group, or at most as a weak electronic acceptor.
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    URL: http://dx.doi.org/10.1007/BF01677100
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  • 34
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    Structure of (Z)-1-p-methoxyphenyltelluro-1,4-diphenyl but-1-en-3-yne (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 389-392 
    Details
    ISSN: 1572-8854
    Keywords: p-Methoxyphenyltelluro ; x-ray diffraction ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract C23H18TeO,M r=437.97, $$P\bar 1$$ ,a=9.940(2),b=13.664(3),c=7.895(2) Å, α=80.60(1), β=69.71(2), γ=75.95(1)°,V=972.0(4) Å3,Z=2,R=0.041 for 2668 observed reflections. The Te−C bond distances are 2.109(5)Å and the C−Te−C angle is 96.0(2)°. The phenyl rings are planar to within experimental accuracy, making dihedral angles of 64.6(2), 65.3(2) and 31.1(3)°.
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    URL: http://dx.doi.org/10.1007/BF01665816
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  • 35
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    Crystal structure of (diphenyl)(morpholino)phosphiniminocyclotrithiazene (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 403-406 
    Details
    ISSN: 1572-8854
    Keywords: Cyclotrithiazene ; arylaminophospine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound (C6H5)2(OC4H8N)P=N−S3N3 crystallizes in the space group $$P\bar 1$$ with unit cell parametersa=9.3900(2),b=9.4747(1),c=11.3850(3) Å, α=95.73(4), β=96.85(6), γ=104.26(2)o, and Z=2. The tricoordinated sulfur of the cyclotrithiazene ring deviates from the mean plane of other skeletal atoms by 0.683(4) Å. The angle at this atom is the smallest in the ring and is enclosed by the longest S−N bonds observed in the ring.
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    URL: http://dx.doi.org/10.1007/BF01665819
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  • 36
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    Formation of various polymeric frameworks by dicarboxylate-like ligands: Synthesis and crystal structures of polymeric complexes of sodium perchlorate with flexible double betaines (1996)
    Springer
    Structural chemistry 7 (1996), S. 91-101 
    Details
    ISSN: 1572-9001
    Keywords: Betaine ; sodium perchlorate ; crystal structure ; polymeric framework
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Three crystalline complexes of sodium perchlorate with different flexible double betaines [Na 2(L1)(ClO4)(H2O) n ](ClO4) n (1), [Na 3(L2)(ClO4)3(H2O)2 n ] (2), and [Na(L 3)(CH3OH)n]-(ClO4) n ·xnH2O (x=0.25) (3) [−O2CCH2N+Me2−(CH2) n -N+Me2CH2CO2 −,n=2 L1;n=3 L2;n=4 L3] have been synthesized and characterized by single-crystal X-ray structure analysis. Complex (1) comprises tetranuclear sodium units consolidated by betaine and aqua ligands, which are bridged by half of the ClO4 − anions to form layers matching the (200) planes, the remaining uncoordinated ClO4 − anions being accommodated between adjacent layers. Complex (2) possesses a double-layer polymeric structure with the sodium atoms bridged by ligand oxygen atoms to form columns running parallel to thea axis, which are interconnected by double-betaine ligands lying parallel to theac plane. All of the ClO4 − groups and water molecules are coordinated to the metal atoms. In complex (3) the chains composed of alternating eight-membered and four-membered metallocycles are cross-linked by the betaine ligands, which lie in the (020) and (01/1) families of planes, to yield a three-dimensional network. All of the ClO4 − groups and water molcules fill the resulting infinite channels running parallel to thea axis. Two unusual carboxylate coordination modes are identified, namelyμ 3-O andhapto-3-O plushapto-2-O′ in (1) and (2), respectively.
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    URL: http://dx.doi.org/10.1007/BF02278734
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  • 37
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    The structure of the mineralomimetic cadmium cyanide-dimethyl carbonate clathrate (1996)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 26 (1996), S. 153-159 
    Details
    ISSN: 1573-1111
    Keywords: Cadmium cyanide ; crystal structure ; clathrate ; mineralomimetic chemistry ; dimethyl carbonate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Cd(CN)2·(CH3O)2CO (1) contains a mineralomimetic framework of Cd(CN)2 analogous to the low temperature form of cristobalite. The host framework is isostructural to those of previously reported Cd(CN)2·G compounds (G = CHCl2CH2Cl2, (CH3)2CHBr3). The dimethyl carbonate molecules in the adamantane-like cage display orientation disorder associated with the location of the carbonyl oxygen atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01029939
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  • 38
    Electronic Resource
    Electronic Resource
    Novel negatively charged cyanocuprate(I) host [Cu4(CN)7]3− built of tetrahedral Cu(I) coordination centers: Crystal structure of [{NH2(CH2CH2)2NCH2CH2NH2}2H][Cu4(CN)7] (1996)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 26 (1996), S. 119-126 
    Details
    ISSN: 1573-1111
    Keywords: Cyanocuprate(I) complex ; crystal structure ; three-dimensional framework ; bifurcated cyano group ; N-(2-aminoethyl)piperazine ; hydrogen-bond ; dimeric onium guest
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The title inclusion compound [{NH2(CH2CH2)2NCH2CH2NH2}2H][Cu4(CN)7] was obtained as single crystals from an aqueous solution containing CuCN, KCN, andN-(2-aminoethyl)piperazine. It crystallizes in the monoclinic space groupP2/n,a = 12.3829(9),b = 8.5970(9),c = 12.6633(7) Å, β = 109.984(5)°,z = 2,R = 0.035 for 2921 independent reflections. The inclusion structure is composed of the hydrogen-bonded dimeric onium guest [{NH2(CH2CH2)2NCH2CH2NH2}2H]3+ and the negatively-charged three-dimensional host [CU4(CN)7]3− in which the CN-bridged framework Cu(I) atoms are all tetrahedral. A polyacene-like one-dimensional array of hexagons cornered by Cu(I) atoms and edged by -CN- linkages is arrayed in parallel to theb axis and stacked approximately along the c axis. The Cu(I) corner shared in the one-dimensional array extends an N-coordinate CN group along the c axis to a pair of unshared Cu(I) corners for which the C end behaves as a bifurcated ligand to build up the three-dimensional host structure. The cavity is composed of two networks of the hexagons at the top and bottom and pillared by six 〉CN- groups and accommodates a dimeric guest ofN-(2-aminoethyl)piperazinium cations protonated at each 4-N with the cations being hydrogen-bonded to each other through the 2-NH2 groups sharing another H+.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01029936
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  • 39
    Electronic Resource
    Electronic Resource
    Synthesis and structures of nitromethane complexes of furanotribenzo-21-crown-7 and dibenzo-21-crown-7 (1996)
    Springer
    Journal of inclusion phenomena and macrocyclic chemistry 26 (1996), S. 197-207 
    Details
    ISSN: 1573-1111
    Keywords: Crown ether ; nitromethane complex ; coordination isomers ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Single crystal X-ray diffraction analyses of two nitromethane complexes of furanotribenzo-21-crown-7 (1 and2) and the nitromethane complex of dibenzo-2l-crown-7 (3) are reported. The two nitromethane complexes1 and2 are polymorphic in that the macrocyclic ring adopts the ‘dentist's chair’ conformation in both structures, with a single nitromethane molecule coordinating to either the lower, concave (1) or upper, convex (2) face of the crown ether. Complex3 adopts an entirely different conformation with a coplanar arrangement of the crown ether oxygen atoms binding a single nitromethane molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01053538
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  • 40
    Electronic Resource
    Electronic Resource
    Topotactic solid-state polymerization of 3-aminocrotonamide by radiation (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part A: Polymer Chemistry 34 (1996), S. 1087-1093 
    Details
    ISSN: 0887-624X
    Keywords: topotactic polymerization ; 3-aminocrotonamide ; radiation polymerization ; crystal structure ; condensation polymerization ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Radiation-induced solid-state polymerization of 3-aminocrotonamide (3-amino-2-butenamide) was carried out at room temperature, in open air atmosphere and under vacuum condition. The polymer obtained was white powder, soluble in methanol, but insoluble in water. The nature of polymers were investigated by IR, UV, x-ray, DP-MS, and elemental analysis to elucidate the mechanism of the polymerization. The polymer was crystalline with melting point in the range of 245-255°C. The cell parameters and space group of monomer and polymers were determined from powder x-ray diffraction patterns. The similarity of crystal structures of monomer and polymer indicated a topotactic polymerization. It was shown by spectroscopic investigations and elemental analyses that the polymerization proceeds by condensation reaction with evolution of one mole ammonia per two combined moles of monomer through a free radical mechanism. © 1996 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
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  • 41
    Electronic Resource
    Electronic Resource
    Cesium Fluoride-Bromine Intercalation Compounds (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 1303-1307 
    Details
    ISSN: 0947-6539
    Keywords: bromine compounds ; cesium compounds ; crystal structure ; fluorides ; intercalation compounds ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: CsF reacts with Br2 to form the two intercalation compounds CsF·Br2 and 2CsF·Br2. The former consists of layers of CsF squares separated by layers of Br2 molecules oriented perpendicular to the CsF layers. 2CsF·Br2 is a second-stage compound, composed of two layers of CsF followed by one layer of bromine molecules. Iodine cannot replace bromine; instead, it reacts with CsF to form Cs2I8, and probably CsIF6 between 0° and 120 °C. Chlorine does not react at all with CsF. Bromine reacts with RbF only superficially, and after a long time some RbBr3 is observed; RbF and I2 give RbI3.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19960021018
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  • 42
    Electronic Resource
    Electronic Resource
    Folded Structures in Protonated Reduced Dipeptides (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 381-391 
    Details
    ISSN: 1075-2617
    Keywords: conformational analysis ; crystal structure ; folded structures ; pseudopeptides ; reduced peptides ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Reduced dipeptides with the general formula RCO-Xaa- rXbb-N+HR′R′′ (rXbb, reduced analogue of residue Xbb: NH-Cα HR1 -Cr H2) are shown to adopt a folded conformation in solution and in the solid state. The protonated reduced amide bond is an active proton donor capable of interacting with a peptide carbonyl to give a strong hydrogen bond topologically equivalent to the i+2 or i+3⇒ i interaction. The resulting conformation is similar to the γ- or β-turn structure found in peptides and proteins.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/psc.78
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  • 43
    Electronic Resource
    Electronic Resource
    310-Helices, Helix Screw Sense and Screw Sense Reversal in the Dehydro-peptide Boc-Val-ΔPhe-Gly-ΔPhe-Val-OMe (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Peptide Science 2 (1996), S. 47-58 
    Details
    ISSN: 1075-2617
    Keywords: Dehydro-peptides 310-helix ; helix reversal ; crystal structure ; circular dichroism ; Chemistry ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The pentapeptide Boc-Val-ΔPhe-Gly-ΔPhe-Val-OMe, containing two dehydro-phenylalanine (ΔPhe) residues, has been synthesized and its structure investigated. In the crystalline state, the molecule adopts a right-handed 310-helical conformation stabilized by two intramolecular hydrogen bonds between CO of Val1 and NH of ΔPhe4, and between CO of ΔPhe2 and NH of Val5, respectively. NMR measurements are consistent with the presence of 310-helical structures also in acetonitrile and dimethylsulphoxide solution: the distances between backbone protons estimated from NOE connectivities are in overall agreement with those observed in the solid state; the chemical shifts of the amide protons show the smaller temperature coefficients for the NHs that in solid state are involved in intramolecular hydrogen bonds. The CD spectra in acetonitrile, chloroform, methanol and dimethylsulphoxide display exciton couplets of bands corresponding to the ΔPhe electronic transition at 280nm; the sign of the bands is consistent with the presence of helical structures having a prevalent left-handed screw sense. Addition of 1,1,1,3,3,3-hexafluoro- propan-2-ol gives rise to the gradual appearance of a couplet of opposite sign, suggesting the helix reversal from left-handed sense to right-handed sense. The conformational behaviour is discussed on the basis of the specific sequence of the peptide.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/psc.47
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  • 44
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of organic semiconductor (ET)8[Hg4Cl12] · 2C6H6 (1996)
    Springer
    Russian chemical bulletin 45 (1996), S. 370-375 
    Details
    ISSN: 1573-9171
    Keywords: organic conductors ; bis(ethylenedithio)tetrathiafuIvalene ; mercury halides ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A new organic semiconductor, (ET)8[Hg4C112] · 2C6H6, obtained in the ET+-HgCl 3 − -PhF system has been studied by X-ray structural analysis. Radical cations of bis(ethylenedithio)tctrathiafulvalene (ET) in the organic layer of the structure are packed in stacks ofa-type. The average angle between the planes of ET cations from adjacent stacks is 50.1°. The anionic layer is formed by four-charge centrosymmetric [Hg4Cl12]4− complexes and benzene solvate molecules. A comparative crystal-chemical study of the salts obtained by the reaction in the ET+-HgX 3 − -PhY system (where X = Cl, Br, and I; Y = F, Cl, and Br) made it possible to reveal a substantial effect of the sizes of the X and Y atoms on the composition of the salts and on the structural characteristics of the layers, which are responsible for the various conductivities of these salts.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01433975
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  • 45
    Electronic Resource
    Electronic Resource
    Tetramethyl(2-methylthioethyl)cyclopentadienyl complexes of zirconium(iv): synthesis, crystal structure, and dynamic behavior in solutions (1996)
    Springer
    Russian chemical bulletin 45 (1996), S. 940-949 
    Details
    ISSN: 1573-9171
    Keywords: substituted sulfur-containing cyclopentadienes ; cyclopentadienyl zirconium complexes ; dynamic behavior ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Chelating sulfur-containing cyclopentadienyl ligand tetramethyl(2-methylthioethyl)cyclopentadiene (1), was synthesized for the first time. Its sodium (2a) and lithium (2b) derivatives were isolated in the crystalline state. Starting from compound1 some novel ZrIV complexes were prepared: [tetramethyl(2-methylthioethyl)cyclopentadienylltriclllorozirconium (3), bis[tetramethyl(2-methylthioethyl)cyclopentadienylldichlorozirconium (4), and [pentamethylcyclopentadienyll [tetramethyl(2-methylthioethyl)cyclopentadienylldichlorozirconium (5). The crystal structures of3 and5 were determined by X-ray diffraction analysis. The dynamic behavior of complex3 in various solvents was investigated by1H and13C N MR spectroscopy. The S→Zr coordination bond was shown to exist in complex3 both in the crystalline state and in solution. No coordination of this type was found in compounds4 and5.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01431329
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  • 46
    Electronic Resource
    Electronic Resource
    Tetramethyl(2-methoxyethyl)cyclopentadienyl complexes of zirconium(iv). Crystal structure of [η5:η1−C5(CH3)4(CH2CH2OCH3)]ZrCl3 (1996)
    Springer
    Russian chemical bulletin 45 (1996), S. 1740-1744 
    Details
    ISSN: 1573-9171
    Keywords: cyclopentadienes with oxygen-containing substituents ; cyclopentadienyl zirconium complexes ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Several novel zirconium(iv) complexes with the chelating oxygen-containing cyclopentadienyl ligand, tetramethyl(2-methoxyethyl)cyclopentadiene, have been synthesized. [η5:η1-Tetra-methyl(2-methyl)cyclopentadienyl]trichlorozirconium (2), bis[η5-tetramethyl(2-methoxyethyl)cyclopentadienyl]dichlorozirconium (3), [η5-pentamethylcyclopentadienyl][η5-tetra-methyl(2-methoxyethyl)cyclopentadienyl]dichlorozirconium (4), and [η5-tetra-methyl(2-methylthioethyl)cyclopentadienyl][η5-tetramethyl(2-methoxyethyl)-cyclopentadienyl]dichlorozirconium (5) have been prepared from the corresponding lithium cyclopentadienide (l). The crystal structure of cyclopentadienyl complex2 has been established by X-ray analysis. The coordination O→Zr bond in compound2 exists both in the crystalline state and in solutions. No coordination of this type was observed in complexes3–5. Synthesized complexes2–5 are discussed in comparison with their sulfur-containing analogs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01431817
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  • 47
    Electronic Resource
    Electronic Resource
    Computer Simulation of Crystal-liquid Interface: Application to Wettability of Solids (1996)
    Springer
    Pharmaceutical research 13 (1996), S. 1003-1007 
    Details
    ISSN: 1573-904X
    Keywords: molecular simulation ; interfacial energy ; wettability ; crystal structure ; Monte Carlo method ; potential energy calculations ; contact angle
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Purpose. This study describes the development and application of a molecular simulation technique for investigating the solid-liquid interface. It attempts to relate the molecular and crystal structure to the observed wettability of solids. Methods. Molecular simulations have been carried out for the crystal-water interface of a series of N-n-alkyl-D-gluconamide crystals using the Monte Carlo technique. The molecular system simulated consisted of a layer of water bounded by two crystal slabs. The interfacial potential energies were calculated for the crystal-water interactions and compared with experimental enthalpy values obtained from contact angle measurements. Results. The simulations clearly reveal the distinct hydrophilic and hydrophobic nature of the respective (010) and (010) faces of these compounds. The distribution of water at the interface observed in the simulations is in accord with the nature of the crystal faces. The calculated interfacial potential energies are in the right ball park, but consistently higher than the experimental values. The disparity, however, is justifiable, resulting from the highly simplified model simulated. Conclusions. Using the developed molecular simulation technique one can calculate the wettability of a solid given the crystal structure. This approach represents an important step towards the goal of engineering crystals with desired wettability characteristics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1016094204888
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  • 48
    Electronic Resource
    Electronic Resource
    Se2NBr3, Se2NCl5, Se2NCl-6: New Nitride Halides of Selenium(III) and Selenium(IV) (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 1373-1378 
    Details
    ISSN: 0947-6539
    Keywords: ab initio calculations ; crystal structure ; halogen compounds ; nitrides ; selenium compounds ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Se2NBr3, a planar molecule shaped liked dividers, was formed by the reaction of SeBr4 with N(SiMe3)3, which reduced the selenium to the trivalent state. Under the same conditions, Se2NCl5 was obtained by the reaction of SeCl4 with N(SiMe3)3, retaining the tetravalent state of selenium. The molecule is formed by two edge-sharing pseudotrigonal bipyramids with selenium as their central atoms. Se2NCl5 reacts with PPh4Cl to form the Se2NCl-6 ion by the addition of a Cl- ion to only one of the two selenium atoms, resulting in pseudooctahedral coordination of this atom. Ab initio calculations for all the compounds reported confirm the experimentally determined structures.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19960021108
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  • 49
    Electronic Resource
    Electronic Resource
    The “Peroxo Perrhenic Acid” H4Re2O13: An Oxygen-Rich Metal Peroxide and Oxidation CatalystMultiple Bonds between Transition Metals and Main-Group Elements, Part 149. Part 148: W. A. Herrmann, F. E. Kühn, C. C. Romão, J. Organomet. Chem. 1995, 495, 209-213.Dedicated to Professor Herbert Roesky on the occasion of his 60th birthday (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 168-173 
    Details
    ISSN: 0947-6539
    Keywords: catalysis ; crystal structure ; oxidations ; rhenium peroxo complexes ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rhenium oxides Re2O7 and ReO3 react with hydrogen peroxide solutions yielding peroxo complexes that efficiently catalyze the oxidation of olefins, aromatics, and certain organometallic compounds. In contrast, related oxides of molybdenum (MoO3) and vanadium (V2O5) do not activate H2O2 under comparable conditions. The active rhenium peroxo complex was isolated from the system Re2O7/H2O2: the crystalline red-orange, explosive compound of formula H4Re2O13 is the most oxygen rich rhenium compound isolated to date. Its structure resembles a “peroxo perrhenic acid”. The binuclear compound could be isolated in the form of a diglyme adduct, structurally defined as two corner-sharing pentagonal bipyramids with apical oxo and aquo ligands; the equatorial positions are occupied by the bridging oxygen and by n2-peroxo groups (two [O2]2- ligands per rhenium). In contrast to the known complex [CH3ReO(O2)2].H2O, the new peroxo species [O{ReO(O2)2.H2O}2] decomposes hydrolytically during the catalytic cycle and can thus not compete in terms of catalytic activity in oxidation reactions involving H2O2. Hydrolysis yields “perrhenic acid” Re2O7.2H2O, the diglyme adduct of which compound was also characterized by means of an X-ray diffraction analysis.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19960020208
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  • 50
    Electronic Resource
    Electronic Resource
    Zintl Anions as Starting Compounds for the Synthesis of Polynuclear Transition Metal ComplexesDedicated to Professor Kurt Dehnicke on the occasion of his 65th birthday (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 238-244 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; density functional calculations ; polyarsenido complexes ; polyphosphido complexes ; Zintl anions ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Zintl anion P3-7 reacts with complexes of transition metal halides to form multinuclear metal phosphorus clusters. Reaction of Li3P7·3 DME with [FeCp(CO)2Br] or [NiCl2(PBu3)2] leads to the formation of [P7{FeCp(CO)2}3] (1) and [{Ni(PBu3)2}4P14] (2), respectively. X-ray structure determinations show that in 1 the P7 cage of Li3P7 remains intact but in 2 a P14 framework is formed by linkage of two norbornadiene-like P7 units. The P14 skeleton coordinates to four Ni(PBu3)2 groups. LiCp* and CoCl2 react with P7(SiMe3)3 to give [(Cp*Co)3-(P2)3] (3) with three Cp*Co groups bridged by P2 units. Reaction of FeCl2 and LiCp* with P7(SiMe3)3 yields [(Cp*Fe)3P6][FeCl3(thf)] (4) or [(Cp*Fe)3{n3-P3)Fe}P6] (5), depending on the reaction conditions. In 4 the structure of the Fe3P6 core of the [(Cp*Fe)3P6]+ cation is comparable to closo-B9H92-, while in 5 the Fe4P6 core does not obey the Wade rules. The unusual Co-As cluster [Co6As12(PEt2Ph)6] (6), prepared from K, As, and [CoCl2(PEt2-Ph)2], can be described as a Co6As6 heteroicosahedron linked to two Co3As3 octahedra by common Co3 faces. A theoretical treatment within the density functional approximation reproduces the experimental structures of 2 and 6 and allows an interpretation of molecular electronic structures. In 2 one finds P-P double bonds that are delocalized to some extent into vacant Ni AOs. For the cage compound 6 the Co 3 d AOs participate in cage bonding and 38 electrons can be assigned to cage bonds; this is in accord with the (2N + 2) rule for 18-atom cages but not with the usual electron counting rules.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.19960020217
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  • 51
    Electronic Resource
    Electronic Resource
    Dimensional reduction in II-VI materials: A2Cd3Q4 (A = K, Q = S, Se, Te; A = Rb, Q = S, Se), novel ternary low-dimensional cadmium chalcogenides produced by incorporation of A2Q in CdQ (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 656-666 
    Details
    ISSN: 0947-6539
    Keywords: cadmium compounds ; chalcogen compounds ; crystal structure ; dimensionality ; photoluminescence ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The synthesis of the isomorphous, layered chalcogenides K2Cd3S4 (I), Rb2Cd3S4 (II), K2Cd3Se4 (III), Rb2Cd3Se4 (IV), and K2Cd3Te4 (V) in molten A2Qx fluxes in reported (A = K, Rb; Q = S, Se, Te; x = 2 to 3). The compounds form as (Cd3Q4)n2n- layers interspersed with A + cations; the layers are composed of Cd3Q2-4 units shaped as truncated cubes. The compounds have room-temperature band gaps of 2.75, 2.92, 2.36, 2.37, and 2.26 eV for I, II, III, IV, and V, respectively, and also display strong photoluminescence. The thermal analysis data for all compounds are reported. The properties of these compounds are compared with those of the three-dimensional compounds CdS, CdSe, and CdTe, as well as those of the nanometer-sized CdQ clusters. A conceptual context is presented to connect all these different types of compounds.
    Additional Material: 15 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.1460020607
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  • 52
    Electronic Resource
    Electronic Resource
    Synthesis, crystal structure, electronic structure, and properties of Hf2In5, a metallic hafnide with one-dimensional Hf-Hf and two-dimensional in-in bonding (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 800-804 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; electronic structure ; hafnium compounds ; indium compounds ; metallic conductivity ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Hf2In5 - previously reported with the tentative composition “Hf3In4” - was prepared from the elements in a tantalum tube at 970 K. The X-ray diffractional characterization by means of single-crystal refinement reveals the presence of a tetragonal structure (a = 1024.71 (9), c = 305.66 (3) pm, P4/mbm, Z = 2) of Mn2Hg5 type. Hf2In5 is Pauli-paramagnetic and a good metallic conductor. Quasi-relativistic semiempirical and scalar-relativistic ab initio band structure calculations reveal Hf2In5 to be a hafnide, composed of a two-dimensional indium network threaded by infinite hafnium chains. The amount of In-In bonding scales counterintuitively with the interatomic distances.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.1460020709
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  • 53
    Electronic Resource
    Electronic Resource
    Conformational studies of chiral vinylogous sulfonamidopeptides (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 644-655 
    Details
    ISSN: 0947-6539
    Keywords: conformation ; crystal structure ; molecular modeling ; NMR spectroscopy ; sulfonamido-pseudopeptides ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The conformational preferences of chiral vinylogous aminosulfonic acids (vs-amino acids) and of the corresponding oligomers (vs-peptides) were investigated by a combination of X-ray crystallography, variable-temperature (VT) 1H NMR spectroscopy, FT-IR spectroscopy, and NOE experiments. The major source of conformational freedom in the monomers is the rotation around the C—C bond connecting the double bond with the allylic stereocenter (N—C*—C=C). The allylic conformational perferences can be altered in the oligomers by the formation of secondary structures enforced by hydrogen bonding. Twelve-membered-ring hydrogen bonding is detected in the crystal structure of vs-dipeptide 9, while fourteen-membered-ring bydrogen bonding is the most common folding pattern for the oligomers in chloroform solution. The experimental results are complemented by computer modeling: suitable force-field (FF) parameters for the unsaturated sulfonamide group nwere develiped from ab initio calculations. A Goodman-Still systematic pseudo-Monte-Carlo search was used for the conformational search. The conformers were minimized in chloroform with the GB/SA model. The calculations correctly predicted both the size of the hydrogen-bonded ring and its relative importance, in agreement with the experimental data in solution.
    Additional Material: 16 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/chem.1460020606
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  • 54
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    Electronic Resource
    A Modified Cyclodextrin with a Fully Encapsulated Dansyl Group: Self-Inclusion in the Solid State and in Solution (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 373-381 
    Details
    ISSN: 0947-6539
    Keywords: crystal structure ; cyclodextrins ; dansyl derivatives ; fluorescent sensors ; self-inclusion ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A monofunctionalized β-cyclodextrin containing a dansyl moiety, 6- deoxy- 6 - N - ( N′- (5- dimethylamino - 1 - naphthalenesulfonyl)diaminoethane) - β-cyclodextrin (CD-en-DNS, 2), was synthesized and its crystal structure determined. It was shown that the dansyl group is fully encapsulated within the cyclodextrin cavity, with the dimethylamino and sulfonyl groups emerging from opposite sides. The shape of the cavity is considerably flattened, since O(4)-O(4) distances parallel to the naphtalene ring were found to be longer than the others. The conformation of the diaminoethane linker was found to be determined by the inclusion of the dansyl group and by a hydrogen bond between the sulfonamide NH and one of the O(6)-H groups on the cyclodextrin rim. The self-inclusion features of the aromatic moiety were found to be consistent with the solution data: 1H NMR ROESY spectra suggested that the orientation of the dansyl moiety observed in the solid state was retained in aqueous solution; the circular dichroism spectrum was consistent with an axial complexation model. Fluorescence spectra showed that the inclusion of the dansyl group in the cyclodextrin cavity considerably increases the quantum yield: time-resolved fluorescence experiments showed the presence of a long-lifetime component (16.1 ns), which was attributed to the included fluorophore. The ability of 2 to act as a fluorescence sensor was evaluated by the addition of several guests of different shape: fluorescence intensity was lowered, especially upon addition of adamantanecarboxylic acid. All the data obtained were consistent with the model of the in-out movement of the dansyl group from the self-included conformation observed in the solid state to a position more exposed to the bulk solvent. Copper(II) was shown to enhance the difference in the fluorescence of 2 in the presence of guests by additional static quenching.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/chem.19960020404
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    An unexpected structural principle for crystalline MgBr2·OEt2: Chains of trigonal bipyramids (1996)
    Weinheim : Wiley-Blackwell
    Chemistry - A European Journal 2 (1996), S. 1112-1114 
    Details
    ISSN: 0947-6539
    Keywords: coordination ; crystal structure ; halogen compounds ; magnesium compounds ; structure elucidation ; Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: MgBr2·OEt2 (1), which is commercially available and has been examined by different methods in the past, was obtained in crystalline form as a by-product of the reaction of amine-stabilised A1C1 solution with mesitylene magnesium bromide. The following unexpected structure was obtained by X-ray techniques: five-coordinate magnesium centres form trigonal bipyramids, which are connected by two common bromine atoms into chains. Structural details and especially the relationship with solid MgBr2, MgBr2·(OEt2)2 and MgI2·(OEt2)2 (2) are discussed in order to illuminate the unusual bonding in 1.
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    URL: http://dx.doi.org/10.1002/chem.1460020910
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    Poly(terephthalic anhydride) single crystals: Morphology and crystal structure (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 34 (1996), S. 2843-2851 
    Details
    ISSN: 0887-6266
    Keywords: poly(terephthalic anhydride) ; crystal structure ; single crystals ; morphology ; confined thin film melt polymerization ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Single crystals of poly(terephthalic anhydride) (PTA) have been grown using the confined thin film melt polymerization technique. Thin lamellae (ca. 50 Å) are found for low polymerization temperatures, with thick crystals forming for polymerization at 200°C. Shearing of the material shortly after the initiation of polymerization at 200°C yielded single crystal domains composed of fibrillar texture material; these samples gave [010] zone ED patterns complementing the [001] zone patterns from the unsheared CTFMP samples. A monoclinic, single chain, two repeat unit, unit cell (Pc11) is proposed based on four different electron diffraction zone patterns: a = 6.01 Å, b = 3.945 Å, c = 14.11 Å, α = 106.9°. Simulations, using the Cerius2 program, of the corresponding molecular conformation, packing and electron diffraction (ED) patterns were performed; the ED simulations are in good agreement with the observed patterns. An R-factor of 0.23 is obtained based on a comparison of calculated and observed structure factors for the 39 independent ED reflections observed on the different zone patterns. © 1996 John Wiley & Sons, Inc.
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    Crystal structure and conformational disorder of poly(hexamethylene terephthalate) (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 34 (1996), S. 83-92 
    Details
    ISSN: 0887-6266
    Keywords: poly(hexamethylene terephthalate) ; x-ray diffraction ; polymorphism ; conformation ; crystal structure ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Packing polymorphism and conformational disorder of poly(hexamethylene terephthalate) were analyzed by x-ray diffraction technique. The measurements were performed in the temperature range from 20 to 135°C. At high temperature, several unassignable reflections were found to disappear, and all reflections were satisfactorily indexed by single-chain unit cell. The crystal structures of β form (135°C) and β form (20°C) were similarly triclinic. The β′ unit cell assumed the double b-axis dimension, and the centrosymmetric conformations of the two chains adjacent along the b-axis differed in the orientation of the phenylene rings. At the elevated temperature (β form), the chains were indistinguishable by x-ray diffraction owing to the ring-flipping motion. The β and β′ structures were different in the local conformational disorder around the terephthaloyl groups. Conformational polymorphism of homologous poly(oligomethylene terephthalate)s was considered to originate from the difference in bulkiness of the aromatic and aliphatic residues. © 1996 John Wiley & Sons, Inc.
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    13C CP/MAS NMR studies of morphological changes in polypropylene: 2. The double melting endotherm of spunbonded fabrics (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 34 (1996), S. 2085-2098 
    Details
    ISSN: 0887-6266
    Keywords: polypropylene ; CP/MAS NMR ; spunbonded fabrics ; crystal structure ; melting ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The double melting endotherm of spunbonded isotactic polypropylene (iPP) fabrics was investigated by monitoring changes in the solid-state NMR spectrum that result from thermal annealing. The DSC melting thermogram was found to change from a double to a single endotherm at anneal temperatures ≥156°C, with a concomitant increase in percent crystallinity. All of the carbon resonances in the CP/MAS NMR spectrum of the purely crystalline phase of iPP were found to be composed of multiple peaks with relative intensities that depend on anneal temperature. By monitoring the changes in the distribution of intensity among the various peaks of a given resonance, a transition temperature of 156°C was identified. Arguments are presented that this redistribution of intensity within a given carbon resonance characterizes the transformation from the α1 to the α2 monoclinic crystal form. The exothermicity associated with this transformation is responsible for the observation of a double melting endotherm by DSC. The splitting patterns observed in the NMR spectrum are discussed in terms of interlayer distances between layers of isochiral helices and the density of exposed methyls at the contact faces of these interlayers. © 1996 John Wiley & Sons, Inc.
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    Neue arsinidenverbrückte Mehrkern-Clusterkomplexe des Ag und Au. Die Kristallstrukturen von [Ag14(AsPh)6Cl2(PR3)8], (PR3 = PEt3, PMenPr2, PnPr3), [M4(As4Ph4)2(PR3)4], (M = Ag, PR3 = PEt3, PnPr3; M = Au, PR3 = PnPr3), [Au10(AsPh)4(PhAsSiMe3)2(PnPr3)6]In memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 45-52 
    Details
    ISSN: 0044-2313
    Keywords: Arsinidene-bridged silver clusters ; arsinidene-bridged gold clusters ; multinuclear complexes of silver and gold ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: New Arsinidene-bridged Multinuclear Cluster Complexes of Ag and Au. The Crystal Structures of [Ag14(AsPh)6Cl2(PR3)8], (PR3 = PEt3, PMenPr2, PnPr3), [M4(As4Ph4)2(PR3)4], (M = Ag, PR3 = PEt3, PnPr3; M = Au, PR3 = PnPr3), [Au10(AsPh)4(PhAsSiMe3)2(PnPr3)6]The reaction of AgCl with PhAs(SiMe3)2 in presence of tertiary phosphines (PR3) leads to arsinidene-bridged silver clusters with the composition [Ag14(AsPh)6Cl2(PR3)8], (PR3 = PEt3 1, PMenPr2 2, PnPr3 3). Further it is possible to obtain the multinuclear complexes [Ag4(As4Ph4)2(PR3)4], (PR3 = PEt3 4, PMenPr2 5). In analogy to that [PMe3AuCl] reacts with PhAs(SiMe3)2 and PnPr3 to form the compound [Au4(As4Ph4)2(PnPr3)4] 6, which is isostructurell to 4 and 5. The gold cluster [Au10(AsPh)4(PhAsSiMe3)2(PnPr3)6] 7 was obtained from the same solution. The structures were characterized by X-ray single crystal structure analysis.(Crystallographic data see “Inhaltsübersicht”)
    Notes: Bei der Reaktion von AgCl mit PhAs(SiMe3)2 bilden sich in Gegenwart der tertiären Phosphane PEt3, PMenPr2 und PnPr3 die Silbercluster der Zusammensetzung [Ag14(AsPh)6Cl2(PR3)8] (PR3 = PEt3 1, PMenPr2 2, PnPr3 3). Ferner konnten die Mehrkernkomplexe [Ag4(As4Ph4)2(PR3)4] (PR3 = PEt3 4, PMenPr2 5) isoliert werden. Bei analogen Umsetzungen von [PMe3AuCl] mit PhAs(SiMe3)2 und von PnPr3 bildet sich neben dem zu 4 und 5 isostrukturellen Goldkomplex [Au4(As4Ph4)2(PnPr3)4] 6 ein Goldcluster der Zusammensetzung [Au10(AsPh)4(PhAsSiMe3)2(PnPr3)6] 7. Die Strukturen von 1-7 konnten durch Kristallstrukturanalysen aufgeklärt werden.(1: Raumgruppe Pccn, a = 2 239,3(5) pm, b = 2 230,0(5) pm, c = 2 291,6(6) pm; 2: Raumgruppe P21/n, a = 1 703,1(9) pm, b = 2 241,0(20) pm, c = 1 730,8(14) pm, β = 98,79(4)°; 3: Raumgruppe P21/n, a = 1 741,8(3) pm, b = 2 260,0(9) pm, c = 1 867,5(5) pm, β = 94,63(2)°; 4: Raumgruppe P1, a = 1 535,2(4) pm, b = 1 599,3(3) pm, c = 1 644,5(5) pm, α = 90,90(2)°, β = 93,54(2)°, γ = 89,98(2)°; 5: Raumgruppe P1, a = 1 336,0(5) pm, b = 1 371,0(7) pm, c = 1 477,0(4) pm, α = 117,03(3)°, β = 93,93(2)°, γ = 103,82(3)°; 6: Raumgruppe P21/n, a = 1 305,9(2) pm, b = 2 227,1(3) pm, c = 1 619,6(4) pm, β = 108,38(2)°; 7: Raumgruppe 12, a = 1 948,5(3) pm, b = 1 638,9(5) pm, c = 2 148,7(4) pm, β = 94,93(1)°.
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    Darstellung und Struktur von Th2Ta6O19, dem ersten Beispiel einer „Jahnberg-Struktur“ mit M = M4+ (M = Th4+); mit einer Anmerkung zu LaNb7O19In memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 67-75 
    Details
    ISSN: 0044-2313
    Keywords: Th2Ta6O19 ; LaNb7O19 ; chemical transport ; crystal structure ; “Jahnberg-structure-family” ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Crystal Structure of Th2Ta6O19, the First Example of a “Jahnberg-Structure” with M = M4+ (M = Th4+); with a Note to LaNb7O19Colorless, hexagonal crystals of Th2Ta6O19 were obtained by chemical transport in the temperature gradient 1000°C → 980°C using a mixture of ThO2, ZrO2 (or HfO2) and Ta2O5 (1 : 2 : 2) as starting material and Cl2, ZrCl4 or HfCl4 as transport agents. The lattice constants are a = 6.275(1) Å, c = 19.968(6) Å and Z = 2. Structure determination in the space group P63/mcm (no. 193) let to R1 = 0.032 (wR2 = 0.074). Thorium is surrounded by oxygen like an transbis-capped octahedron (CN = 8) and tantalum like a pentagonal bipyramid (CN = 7).Both coordination polyhedra are for themself arranged to layers (Th to o-, Ta to p-layers) so that in the direction of the c-axes a sequence of layers like p-p-o-p-p-o appears. Therefore the compound is a new representative of the structures described by Jahnberg.
    Notes: Durch chemischen Transport, ausgehend von Gemengen aus ThO2, ZrO2 (bzw. HfO2) und Ta2O5 (1 : 2 : 2) und mit Cl2, ZrCl4 oder HfCl4 als Transportmittel, wurden im Temperaturgefälle 1000°C → 980°C farblose, hexagonale Einkristalle von Th2Ta6O19 mit den Gitterkonstanten a = 6,275(1) Å, c = 19,968(6) Å und Z = 2 erhalten. Die Strukturaufklärung in der Raumgruppe P63/mcm (Nr. 193), die bei R1 = 0,032 (wR2 = 0,074) konvergierte, ergab für Th CN = 8 und Ta CN = 7. Thorium ist in Form eines transbis-bekappten Oktaeders, Tantal pentagonal-bipyramidal von Sauerstoff umgeben.Beide Koordinationspolyeder sind für sich in Schichten (Th in o-, Ta in p-Schicht) so angeordnet, daß sich eine Schichtabfolge p-p-o-p-p-o in c-Richtung ergibt. Demnach ist die Verbindung als neue Variante der von Jahnberg beschriebenen Strukturen anzusehen.
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    URL: http://dx.doi.org/10.1002/zaac.19966220111
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    Synthese und Kristallstruktur von Ba6Lu4Zn10O22 mit [OBa6]-OktaedernIn memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 100-104 
    Details
    ISSN: 0044-2313
    Keywords: Barium ; zinc ; rare earth oxide ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Synthesis and Crystal Structure of Ba6Lu4Zn10O22 with [OBa6] OctahedraSingle crystals of Ba6Lu4Zn10O22 have been prepared by high temperature reactions and investigated by X-ray techniques. This compound is isotypic to Ba3In2Zn5O11 and the first member of the Rare Earth elements. Ba6Lu4Zn10O22 crystallizes with cubic symmetry, space group Td4-F43m, a = 13.452(1) Å and Z = 4. Zn2+ shows a tetrahedral, Lu3+ an octahedral and Ba2+ a three-fold capped trigonal prismatic coordination by O2-. The ZnO4 tetrahedra and LuO6 octahedra are forming macro polyhedra of the type Zn10O20 and Lu4O16. A discussion is given for the Ba6O33 and Ba6O42 groups.
    Notes: Mit Hochtemperaturreaktionen wurden Einkristalle von Ba6Lu4Zn10O22 erhalten und röntgenographisch untersucht. Diese Verbindung ist die erste aus der Reihe der Lanthanoide und ist isotyp zu Ba3In2Zn5O11. Ba6Lu4Zn10O22 kristallisiert kubisch in der Raumgruppe Td2-F43m mit a = 13,452(1) Å und Z = 4. Zn2+ ist tetraedrisch, Lu3+ oktaedrisch und Ba2+ dreifach überkappt trigonal prismatisch von O2--Ionen koordiniert. Die ZnO4-Tetraeder und LuO6-Oktaeder sind zu Makropolyedern des Typs Zn10O20 und Lu4O16 verknüpft. Diskutiert werden auch die Baugruppen Ba6O33 und Ba6O42.
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    URL: http://dx.doi.org/10.1002/zaac.19966220115
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    Supraleitung in Seltenerdmetall-Carbidhalogeniden des Typs SE2X2C2In memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 123-137 
    Details
    ISSN: 0044-2313
    Keywords: Superconductivity ; rare earth metal carbide halides ; neutron powder diffraction ; crystal structure ; photoelectron spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Superconductivity in Rare Earth Metal Carbide Halides of the Type SE2X2C2The metallic nature of the carbide halides Y2X2C2 is due to Y—C covalency. The superconductivity of the compounds is attributed to a pairwise attraction of conduction electrons by C2-π* states at the Fermi level. The hypothesis is followed by experiments and band structure calculations. - Neutron powder diffraction reveals d(C—C) = 128(1) pm for Y2Br2C2. X-ray single crystal investigations on Y2Br2C2 and Y2I1.5Br0.5C2 show a characteristic variation of the coordination of the C2 unit. Systematic changes of the average halide radius in Y2(X,X′)2C2 (X,X′ = Br, Cl I, Cl and I, Br) lead to a monotonic increase of Tc = 2.3 K (X = Cl) via Tc = 5.05 K (X = Br) to a maximum Tc = 11.2 K for Y2I1.6Br0.4C2. No isotope effect for 12C/13C could be detected. Photoelectron spectra of Y2Br2C2 (excitation energies between 40 and 140 eV) are compared with the results of band structure calculations (LMTO, E.H.). The electronic structure reveals two bands crossing the Fermi level. One of them has C2-π*-Y-dxz,yz character and exhibits a saddle-point at EF. The other intersects the Fermi level with large dispersion and has exclusively Y-dx2-y2 character at the crossing point. The results are discussed with respect to theoretical models (van Hove singularity, local pairs and itinerant electrons).
    Notes: Die metallischen Eigenschaften der Carbidhalogenide Y2X2C2 beruhen auf Y—C-Kovalenz. Die Supraleitung der Verbindungen wird auf paarweise Attraktion von Leitungselektronen durch C2-π*-Zustände an der Fermikante zurückgeführt. Diese Hypothese wird experimentell und mit Bandstrukturrechnungen verfolgt. Neutronenbeugung am Pulver ergibt d(C—C) = 128(1) pm für Y2Br2C2. Röntgeneinkristalluntersuchungen an Y2Br2C2 und Y2I1,5Br0,5C2 zeigen eine charakteristische Änderung der Koordination für die C2-Gruppe. Die systematische Variation des mittleren Halogenidradius in Y2(X,X′)2C2 (X,X′ = Br, Cl; I, Cl und I, Br) ergibt einen monotonen Anstieg von Tc = 2,3 K (X = Cl) über Tc = 5,05 K (X = Br) mit einem Maximum bei Tc = 11,2 für Y2I1,6Br0,4C2. Ein Isotopeneffekt 12C/13C wird nicht gefunden. Photoelektronenspektren von Y2Br2C2 (Anregungsenergien zwischen 40 und 140 eV) werden mit den Ergebnissen von Bandstrukturrechnungen (LMTO, E.H.) verglichen. Die elektronische Struktur zeigt insbesondere zwei Bänder, die das Ferminiveau kreuzen. Eines besitzt C2-π*-Y-dxz,yz-Charakter und hat einen Sattelpunkt bei EF. Das zweite schneidet mit großer Dispersion das Ferminiveau und hat dort ausschließlich Y-dx2-y2-Charakter. Die Ergebnisse werden im Rahmen theoretischer Modelle (van-Hove-Singularität; lokal gepaarte und itinerante Elektronen) diskutiert.
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    URL: http://dx.doi.org/10.1002/zaac.19966220118
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    Synthese und Struktur von Hydrogensulfaten des Typs M(HSO4)(H2SO4) (M = Rb, Cs und NH4) (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 380-384 
    Details
    ISSN: 0044-2313
    Keywords: Ammonium ; rubidium ; caesium hydrogen sulfate ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Structure of Hydrogen Sulfates of the Type M(HSO4)(H2SO4) (M = Rb, Cs and NH4)From the binary systems M2SO4/H2SO4 (M = Rb, Cs, NH4), three new hydrogen sulfates of the type M(HSO4)(H2SO4) could be synthesized and structural characterized. The rubidium and caesium compounds are isotypic whereas NH4(HSO4)(H2SO4) is topologically very similar to both. All three compounds crystallize with nearly identical cell parameters [Rb: a = 7.382(1), b = 12.440(2), c = 7.861(2), β = 93.03(3); Cs: a = 7.604(1), b = 12.689(2), c = 8.092(2), β = 92.44(3); NH4: a = 7.521(3), b = 12.541(5), c = 7.749(3), β = 92.74(3)], in the monoclinic space group P21/c, There exist two kinds of SO4-tetrahedra: HSO4- anions (S1) and H2SO4-molecules (S2). The HSO4- anions form hydrogen bridged zigzag chains. In the case of the Rb and Cs compounds, the H2SO4 molecules connect these chains forming double layers. The metal atoms are coordinated by 9 O-atoms with M—O-distances of 2.97 - 3.39 Å (Rb) and 3.13 - 3.51 Å (Cs). In the ammonium compound additional hydrogen bonds are formed originating from the NH4+ cation. This finally leads to the formation of S2—NH4+ chains (parallel to the S1 chains) as well as to a three-dimensional connection of both kinds of chains.
    Notes: Aus den binären Systemen M2SO4/H2SO4 (M = Rb, Cs, NH4) konnten drei neue Hydrogensulfate des Typs M(HSO4)(H2SO4) synthetisiert und strukturell charakterisiert werden. Die Rubidium- und Caesiumverbindungen sind isotyp, während NH4(HSO4)(H2SO4) zu beiden topologisch verwandt ist. Alle drei Verbindungen kristallisieren mit nahezu identischen Gitterkonstanten [Rb: a = 7,382(1), b = 12,440(2), c = 7,861(2), β = 93,03(3); Cs: a = 7,604(1), b = 12,689(2), c = 8,092(2), β = 92,44(3); NH4: a = 7,521(3), b = 12,541(5), c = 7,749(3), β = 92,74(3)], Raumgruppe P21/c. Es liegen SO4-Tetraeder in Form von HSO4--Anionen (S1) und H2SO4-Molekülen (S2) vor, wobei die HSO4--Anionen über Wasserstoffbrückenbindungen Zick-Zack-Ketten ausbilden. In der Struktur der Rb- und Cs-Hydrogensulfat-Dihydrogensulfate verbinden H2SO4-Moleküle diese Ketten zu Doppelschichten. Die Metallatome sind von 9 O-Atomen mit den Abständen 2,97 - 3,39 Å (Rb) und 3,13 - 3,51 Å (Cs) koordiniert. In der Ammoniumverbindung liegen ausgehend von NH4+-Ionen zusätzliche Wasserstoffbrücken vor. Das führt zur Ausbildung von S2—NH4+-Ketten (parallel zu den S1-Ketten) sowie zur räumlichen Vernetzung beider Sorten von Ketten.
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    URL: http://dx.doi.org/10.1002/zaac.19966220229
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    A three-dimensional network structure built from selenodiphosphate(IV) and copper selenide tetrahedral building blocks: K3Cu3P3Se9Dedicated to Professor John D. Corbett on the Occasion of his 70th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 385-391 
    Details
    ISSN: 0044-2313
    Keywords: Copper selenide ; selenodiphosphate(IV) ; valence electron concentration ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Eine dreidimensionale Netzwerk-Struktur mit Selenodiphosphat(IV)- und Kupferselenid-Tetraeder-Bausteinen: K3Cu3P3Se9Die Reaktion von rotem Phosphor und Kalium-Polyselenid mit Kupfer bei mäßigen Temperaturen führt zu K3Cu3P3Se9. Die Struktur wurde durch Einkristall-Röntgenstrukturanalyse bestimmt (P21/c, a = 8.741(2) Å, b = 10.774(2) Å, c = 20.033(3) Å, β = 92.96(2)°). Sie besteht aus [P2Se6]4--Anionen, die die [CuSe4]-Tetraeder zu einer offenen, drei-dimensionalen Netzwerk-Struktur verbinden. Eine „Valence Electron Concentration“-Behandlung dieser Struktur zeigt sechs verschiedene „Haupttetraederbausteine“.
    Notes: The reaction of red phosphorus, potassium polyselenide, and copper metal at moderate temperatures yields K3Cu3P3Se9. The structure was determined by single crystal X-ray diffraction (P21/c, a = 8.741(2) Å, b = 10.774(2) Å, c = 20.033(3) Å, β = 92.96(2)°). The structure consists of [P2Se6]4--anions that link [CuSe4] tetrahedra in an open, three-dimensional, framework structure. A Valence Electron Concentration treatment of this structure reveals six different primary tetrahedral building blocks.
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    URL: http://dx.doi.org/10.1002/zaac.19966220302
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    Refinement of the Crystal Structure of Sr3Hg2Dedicated to Professor John D. Corbett on the Occasion of his 70th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 401-404 
    Details
    ISSN: 0044-2313
    Keywords: Strontium amalgam, Sr3Hg2 ; crystal structure ; U3Si2 type ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Die Verfeinerung der Kristallstruktur des Sr3Hg2Aus Mischungen von Strontium und Quecksilber im Molverhältnis 7:3 kann man durch Tempern bei 520°C (20 Tage) phasenreine Proben von Sr3Hg2 erhalten, aus denen Einkristalle ausgelesen werden können. Sr3Hg2 kristallisiert im U3Si2-Typ (Raumgruppe P4/mbm) mit a = 8,883(2) Å und c = 4,553(1) Å. Alle Hg-Atome sind in Hanteln eingebunden (dHg—Hg = 3,41 Å).
    Notes: Mixtures of strontium and mercury in molar ratios of 7:3 have been annealed for 20 days at 520°C. From the pure product Sr3Hg2 single crystals have been obtained. Sr3Hg2 crystallizes in the U3Si2 type of structure (space group P4/mbm); the cell constants are a = 8.883 (2) Å and c = 4.553(1) Å. All of the Hg atoms are involved in Hg2 dumbbells with Hg—Hg distances of 3.41 Å.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220304
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    Die Kristallstrukturen von Tl2AgI3 und NaAgI2 · 3 H2OProfessor Gerhard Thiele zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 308-312 
    Details
    ISSN: 0044-2313
    Keywords: Iodoargentates ; crystal structure ; dithallium triiodoargentate ; sodium diiodoargentate trihydrate ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Crystal Structure Investigations of Tl2AgI3 und NaAgI2 · 3 H2OTl2AgI3 was synthesized by the reaction of TlI with AgI in aqueous HI (25%) in a pressure vessel. The compound crystallizes in the rhombohedral space group R3; a = 1044,3(2); c = 1993,5(3)pm; Z = 9. The crystal structure contains trinuclear anions [Ag3I8]5- and [ITl6]5+ octahedra. The anions are composed of two AgI4-tetrahedra which are connected to an AgI6 octahedron via common faces.Single crystals of NaAgI2 · 3 H2O were formed by reaction of NaI with AgI in aqueous solution. The compound crystallizes in the orthorhombic space group Pbca with lattice parameters a = 711,2(2); b = 939,8(3); c = 2462,2(4) pm; Z = 8. The crystal structure is built up by polymeric layers ∞2[AgI3/3I½1/2-] of corner sharing AgI4 tetrahedra (GaOCl type) and ∞1[Na(H2O)4/2(H2O)I½1/2+] octahedra chains.
    Notes: Tl2AgI3 wurde durch Umsetzung von TlI mit AgI in wäßriger HI (25%) in einem Aufschlußautoklaven kristallin erhalten. Es kristallisiert in der rhomboedrischen Raumgruppe R3; a = 1044,3(2); c = 1993,5(3) pm; Z = 9. Die Kristallstruktur ist aus dreikernigen Anionen [Ag3I8]5- und [ITl6]5+-Oktaedern aufgebaut. Die Anionen bestehen aus zwei AgI4-Tetraedern, die über gemeinsame Flächen an ein AgI6-Oktaeder gebunden sind.Die Verbindung NaAgI2 · 3 H2O wurde aus wäßriger Lösung durch Umsetzung von NaI mit AgI einkristallin gewonnen. Die orthorhombische Raumgruppe Pbca hat die Zellparameter a = 711,2(2); b = 939,8(3); c = 2462,2(4) pm; Z = 8. Die Kristallstruktur ist durch polymere Schichten ∞2[AgI3/3I½1/2-] aus eckenverknüpften AgI4-Tetraedern (GaOCl-Typ) und ∞1[Na(H2O)4/2(H2O)I1/2+]-Oktaederketten gekennzeichnet.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220217
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    Die ersten oligomeren Anionen bei Fluoro-Litho-Metallaten mit Oktaeder-Sandwich-Motiv: Cs4K{[F3MIIIF3]Li[F3MIIIF3]}, MIII = Ga, Fe [1]Professor Gerhard Thiele zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 297-307 
    Details
    ISSN: 0044-2313
    Keywords: Cs4K{Li[Ga2F12]} ; Cs4K{Li[Fe2F12]} ; preparation ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The First Oligomeric Anions of Fluoro-Litho Metallates with Octahedra Sandwich Motive: Cs4K{[F3MIIIF3]Li[F3MIIIF3]}, MIII = Ga, FeColourless single crystals of Cs4K{Li[Ga2F12]} (A) and Cs4K{Li[Fe2F12]} (B) have been obtained by solid state reaction from intimate mixtures of the corresponding binary fluorides (Pt-tube, 750°C, 40 d). The trigonal unit cells with (A) a = 631,3(1)pm; c = 3059,9(6)pm and (B) a = 635,0(1)pm; c = 3089,2(7)pm, respectively (Z = 3, Guinier-Simon data, Cu-Kα1), are confirmed by single crystal investigations. The compounds crystalize isostructural in the space group R3m (No. 166). The structures were determined using four-circle diffractometer data (Siemens AED 2) with (A) R = 2.95%, 3627 Io and (B) R = 1.86%, 4179 Io, respectively (SHELX-76), and are characterized by triplets of facesharing octahedra parallel [00.1] with the cation-sequence MIII—Li—MIII, six of which are connected by [KF6]-octahedra via common corners and each triplet is surrounded by six different [KF6]-octahedra. The structure is completed by Cs+ filling the cavities. The Madelung Part of Lattice Energy (MAPLE), Mean Fictive Ionic Radii (MEFIR) and Effective Coordination Numbers (ECoN) are calculated and compared. The classification as lithometallate could be verified by a new MAPLE concept. The Charge Distribution (CHARDI) was calculated and compared with the results according to ‘bond length-bond strength’.
    Notes: Durch Festkörperreaktionen wurden aus innigen Gemengen der entsprechenden binären Fluoride erstmals Fluoro-Litho-Metallate des neuen Typs Cs4K{Li[Ga2F12]} (A) und Cs4K{Li[Fe2F12]} (B) in Form farbloser Einkristalle dargestellt (Pt-Rohr, 750°C, 40 d). Einkristalluntersuchungen belegen die trigonalen Elementarzellen mit (A) a = 631,3(1)pm und c = 3059,9(6)pm bzw. (B) a = 635,0(1)pm und c = 3089,2(7)pm (Z = 3, Guinier-Simon-Daten, Cu-Kα1). Die Verbindungen kristallisieren isotyp in der Raumgruppe R3m (Nr. 166). Die Strukturbestimmungen erfolgten mittels Vierkreisdiffraktometerdaten (Siemens AED 2) mit (A) R = 2,95%, 3627 Io bzw. (B) R = 1,86%, 4179 Io (SHELX-76). Charakteristisch für die Struktur sind Oktaedertripel längs [00.1] (Kationenfolge MIII—Li—MIII), von denen jeweils sechs über gemeinsame Ecken von den Einzeloktaedern [KF6] dreidimensional verknüpft werden und umgekehrt. Die ‚Hohlräume‘ dieses Strukturteils sind durch Cs+ aufgefüllt. Der Madelung-Anteil der Gitterenergie (MAPLE), Mittlere Fiktive Ionenradien (MEFIR) sowie Effektive Koordinationszahlen (ECoN) wurden berechnet und verglichen. Die Einordnung der Verbindungen als Litho-Metallate wird mit Hilfe eines neuen MAPLE-Konzeptes überprüft und begründet. Die Ladungsverteilung wurde nach dem CHARDI-Konzept berechnet und mit den Werten nach ‚bond length-bond strength‘ verglichen.
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    Darstellung, Kristallstruktur und Eigenschaften von KLi2AsProfessor Gerhard Thiele zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 319-324 
    Details
    ISSN: 0044-2313
    Keywords: Potassium dilithium arsenide ; heterotrialkalimetall arsenide ; pnictide ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation, Crystal Structure, and Properties of KLi2AsThe novel arsenide KLi2As has been synthesized either from the elements or from mixtures of the binary components Li3As and K3As in sealed Nb ampoules at 823 K and 623 K, respectively. It crystallizes in the space group Pmmn (no. 59) with a = 445.8(9); b = 671.5(11); c = 627.0(12) pm and Z = 2 formula units. The metallic reflecting silvercoloured platelets hydrolize rapidly under wet air. The compound (Pearson code oP8) is isopuntal with BaLi2Si and an intermediate between the Li3N and the Na3As type of structure. Potassium is distorted tetrahedrally coordinated by four As atoms (d(K—As) = 355 and 367 pm), arsenic by four potassium and six lithium atoms (d(As—K) = 355-367 pm; d(As—Li) = 260-265 pm) in form of a sphenocorona. Lithium is threefold coordinated (distorted trigonal planar) by arsenic and this unit is enveloped by a monocapped trigonal prism build by three lithium and four potassium atoms.
    Notes: Das neuartige Arsenid KLi2As wurde aus den Elementen bzw. aus Mischungen der binären Komponenten Li3As und K3As in zugeschweißten Niobampullen bei 823 K bzw. 623 K dargestellt. Es kristallisiert in der Raumgruppe Pmmn (Nr. 59) mit a = 445.8(9); b = 671.5(11); c = 627.0(12) pm und Z = 2 Formeleinheiten. Die metallisch glänzenden silberfarbenen Plättchen hydrolysieren schnell an feuchter Luft. Die Verbindung (Pearson-Code oP8) ist isopuntal zu BaLi2Si und ein Zwischenglied zwischen der Li3N- und der Na3As-Struktur. Kalium ist verzerrt tetraedrisch von vier As-Atomen (d(K—As) = 355 und 367 pm), Arsen von vier Kalium- und sechs Lithiumatomen (d(As—K) = 355-367 pm; d(As—Li) = 260-265 pm) in Form eines Sphenocorona koordiniert. Lithium ist verzerrt trigonal-planar von Arsen koordiniert, umhüllt von einem einfach überdachten trigonalen Prisma aus drei Lithium und vier Kaliumatomen.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220219
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    Li2PtH2, Darstellung und StrukturProfessor John D. Corbett zum 70. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 462-464 
    Details
    ISSN: 0044-2313
    Keywords: Metal hydrides ; platinum ; crystal structure ; neutron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Li2PtH2, Synthesis and StructureThe synthesis of Li2PtH2 succeeded in decomposing Li5Pt2H9 at 220°C in an argon atmosphere. X-ray investigations on a powdered sample and elastic neutron diffraction experiments on the deuterated compound led to the complete structure. Li2PtH2 crystallizes in the space group Immm with Z = 2. The structure is characterized by [PtH2]2- -dumb-bells which are hitherto unknown in platinum compounds. The arrangement of the [PtH2]2- -anions and of the lithium cations shows a close relationship to the hydride Li2PdH2 which crystallizes tetragonal I-centred.
    Notes: Die Darstellung von Li2PtH2 gelang aus Li5Pt2H9 durch eine Abbaureaktion bei 220°C in einer Argonatmosphäre. Röntgenographische Untersuchungen an pulverförmigen Proben und elastische Neutronenbeugungsexperimente an der deuterierten Verbindung führten zur vollständigen Strukturaufklärung. Li2PtH2 kristallisiert in der Raumgruppe Immm mit Z = 2. Die Anordnung der in Platinverbindungen bisher unbekannten linearen [PtH2]2- -Baueinheiten und der Lithiumionen zeigt eine nahe Verwandtschaft zum tetragonal kristallisierenden Hydrid Li2PdH2.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220313
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    Modified Tellurium Subhalides in the New Structure Type [Te15X4]n[MOX4]2n (M = Mo, W; X = Cl, Br)Dedicated to Professor John D. Corbett on the Occasion of his 70th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 473-478 
    Details
    ISSN: 0044-2313
    Keywords: Tellurium polycations ; tellurium subhalides ; oxotetrahalogeno-metallates ; molybdenum halides, tungsten halides ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Modifizierte Tellursubhalogenide in dem neuen Strukturtyp [Te15X4]n[MOX4]2n (M = Mo, W; X = Cl, Br)Die Reaktionen von Te2Br mit MoOBr3, von TeCl4 mit MoNCl2/MoOCl3 und Tellur mit WBr5/WOBr3 führen zu schwarzen, nadelförmigen Kristallen von [Te15X4][MOX4]2 (M = Mo, W; X = Cl, Br). Die Kristallstrukturbestimmungen [Te15Br4][MoOCl4]2: monoklin, C2/m, a = 1595,9(4) pm, b = 403,6(1) pm, c = 1600,4(4) pm, β = 112,02(2)°; [Te15Cl4][MoOCl4]2: C2/m, a = 1535,3(5) pm, b = 402,8(2) pm, c = 1569,6(5) pm, β = 112,02(2)°; [Te15Br4][WOBr4]2: C2, a = 1592,4(4) pm, b = 397,5(1) pm, c = 1593,4(5) pm, β = 111,76(2)° zeigen, daß alle drei Verbindungen isotyp und aus eindimensionalen Strängen von ([Te15X4]2+)n und ([MOX4]-)n aufgebaut sind. Die Strukturen der kationischen Stränge sind eng verwandt mit den Tellursubhalogeniden Te2X (X = Br, I). Eine der beiden Reihen von Halogenatomen, welche die Bänder aus kondensierten Te6-Ringen überbrücken, ist abgespalten, zusätzlich ist eine Te-Position nur zu 75% besetzt, was zur Formel ([Te15X4]2+)n (X = Cl, Br) führt. Die anionische Teilstruktur besteht aus Tetrahalogenooxometallat-Ionen [MOX4]-, die über lineare O-Brücken zu polymeren Strängen verknüpft sind. Die Verbindungen sind paramagnetisch mit einem ungepaarten Elektron pro Metallatom, was die Oxidationsstufe +V anzeigt, und schwache Halbleiter.
    Notes: The reactions of Te2Br with MoOBr3, TeCl4 with MoNCl2/MoOCl3, and Te with WBr5/WOBr3 yield black, needle-like crystals of [Te15X4][MOX4]2 (M = Mo, W; X = Cl, Br). The crystal structure determinations [Te15Br4][MoOBr4]2: monoclinic, Z = 1, C2/m, a = 1595.9(4) pm, b = 403.6(1) pm, c = 1600.4(4) pm, β = 112.02(2)°; [Te15Cl4][MoOCl4]2: C2/m, a = 1535.3(5) pm, b = 402.8(2) pm, c = 1569.6(5) pm, β = 112.02(2)°; [Te15Br4][WOBr4]2: C2, a = 1592.4(4) pm, b = 397.5(1) pm, c = 1593.4(5) pm, β = 111.76(2)° show that all three compounds are isotypic and consist of one-dimensional ([Te15X4]2+)n and ([MOX4]-)n strands. The structures of the cationic strands are closely related to the tellurium subhalides Te2X (X = Br, I). One of the two rows of halogen atoms that bridges the band of condensed Te6 rings is stripped off, and additionally one Te position has only 75% occupancy which leads to the formula ([Te15X4]2+)n (X = Cl, Br) for the cation. The anionic substructures consist of tetrahalogenooxometalate ions [MOX4]- that are linked by linear oxygen bridges to polymeric strands. The compounds are paramagnetic with one unpaired electron per metal atom indicating oxidation state Mv, and are weak semiconductors.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220315
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    Die Tieftemperaturmodifikationen von Ag6Si2O7 und Ag6Ge2O7 - Darstellung, Kristallstruktur und Vergleich der Ag—Ag-AbständeProfessor John D. Corbett zum 70. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 486-493 
    Details
    ISSN: 0044-2313
    Keywords: Hexasilverdisilicate ; hexasilverdigermanate ; synthesis ; crystal structure ; properties ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: On the Low Temperature Modifications of Ag6Si2O7 and Ag6Ge2O7 - Synthesis, Crystal Structure, and Comparison of Ag—Ag DistancesFor the first time, single crystals of Ag6Si2O7 and Ag6Ge2O7 have been obtained by solid state reactions of the binary oxides at temperatures of 350°C while applying oxygen pressures of 700 bar. According to the results of X-ray crystal structure determinations both compounds crystallize isostructural in P21 (Ag6Si2O7: a = 5.3043(5) Å, b = 9.7533(7) Å, c = 15.9283(13) Å, β = 91.165(8)°, 3881 independent reflections, R1 = 3.3%, wR2 = 7.2%; Ag6Ge2O7: a = 5.3713(4) Å, b = 9.9835(8) Å, c = 16.2249(14) Å, β = 90.904(8)°, 2111 independent reflections, R1 = 4.3%, wR2 = 6.0%, Z = 4). The crystal structures contain two independent M2O76- anions, one in a staggered, and the other in an ecliptic conformation. The cationic partial structure may be described as a distorted bcc arrangement of Ag+ and M4+. Comparison of the structures with respect to the Ag—Ag separations reveals the latter to be probably due to intrinsic d10-d10 bonding interactions as far as the range of 2.89 Å to 3.25 Å is considered.
    Notes: Sowohl von Ag6Si2O7 als auch von Ag6Ge2O7 wurden erstmals Einkristalle durch Festkörperreaktion der binären Oxide bei 350°C unter einem währenden Sauerstoffdruck von 700 bar erhalten. Nach den Ergebnissen der Röntgenstrukturanalysen kristallisieren Ag6Si2O7 und Ag6Ge2O7 isotyp in der Raumgruppe P21 (Ag6Si2O7: a = 5,3043(5) Å, b = 9,7533(7) Å, c = 15,9283(13) Å, β = 91,165(8)°, 3881 symmetrieunabhängige Reflexe, R1 = 3,3%, wR2 = 7,2%; Ag6Ge2O7: a = 5,3713(4) Å, b = 9,9835(8) Å, c = 16,2249(14) Å, β = 90,904(8)°, 2111 symmetrieunabhängige Reflexe, R1 = 4,3%, wR2 = 6,0%, Z = 4). In der Kristallstruktur liegen zwei verschiedene Konformere der M2O76- Anionen nebeneinander vor. Die kationische Teilstruktur läßt sich als verzerrte kubisch innenzentrierte Packung aller Kationen beschreiben. Aus dem Vergleich der beiden Strukturen bezüglich der Ag—Ag-Abstände kann gefolgert werden, daß in einem Abstandsbereich zwischen 2,89 Å und ca. 3,25 Å quasi intrinsische strukturbestimmende bindende d10-d10 Wechselwirkungen zwischen Silberkationen anzunehmen sind.
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    URL: http://dx.doi.org/10.1002/zaac.19966220317
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    [Gd4(C2)](Cl, I)6, an Interstitially Stabilized Heteroleptic Gadolinium SesquihalideDedicated to Professor John D. Corbett on the Occasion of his 70th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 494-500 
    Details
    ISSN: 0044-2313
    Keywords: Gadolinium sesquihalide ; interstitial carbon units ; crystal structure ; electronic structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: [Gd4(C2)](Cl, I)6, ein interstitiell stabilisiertes, heteroleptisches Gadoliniumsesquihalogenid[Gd4(C2)](Cl, I)6 erhält man aus CsI, Gd, GdCl3 und C2I4 in verschweißten Niob-Ampullen bei 1000/800°C in Form von schwarzen, glänzenden Nadeln. Die Kristallstruktur (tetragonal; P4/mbm; Z = 2; a = 1347,5(1); c = 1212,5(1) pm) ist ähnlich wie jene von Na[Mo4]O6 bzw. [Sc4B]Cl6. Trans-kantenverknüpfte [Gd6]-Oktaeder verlaufen parallel [001]. Sie enthalten interstitielle C2-Einheiten, Jedes dritte Oktaeder enthält fehlgeordnete C2-Einheiten, senkrecht zu jenen in den benachbarten [Gd6(C2)]-Oktaedern. Diese sind daher entlang der (pseudo)-C4-Achse gestaucht. Rechnungen zur elektronischen Struktur zeigen, daß insgesamt 13 Elektronen zur Auffüllung aller Metall-Metall-bindenden Zustände für eine „leere“ [Gd4]Cl6-Struktur nötig wären. Die Einlagerung der C2-Dimeren verändert die Bindungsverhältnisse in [Gd4(C2)]X6 (X = Cl, I) erheblich. Die formale Ladung von -6 der C2-Einheit wird durch das Aufsplitten der πg-Zustände reduziert, Gd—Gd und Gd—C-bindende Zustände werden besetzt und bindende dx2-y2-Orbitale kombinieren zu den am niedrigsten liegenden nicht besetzten Zuständen.
    Notes: [Gd4(C2)](Cl, I)6 is obtained from CsI, Gd, GdCl3 and C2I4 in sealed niobium containers at 1000/800°C as black, shiny needles. The crystal structure (tetragonal, P4/mbm, Z = 2, a = 1347.5(1), c = 1212.5(1) pm) is similar to that of Na[Mo4]O6 and [Sc4B]Cl6. It may be regarded as being built from octahedra sharing common trans edges running in the [001] direction. The octahedra contain C2 units as interstitials. Every third octahedron contains a disordered C2 unit perpendicular to those in the two neighboring [Gd6(C2)] octahedra and is therefore compressed in the direction of the (pseudo) C4 axis. Calculations of the electronic structure of an “empty” [Gd4]Cl6 structure reveals a total of 13 electrons necessary to occupy all metal-metal bonding states. The incorporation of a carbon dimer substantially alters the bonding conditions for [Gd4(C2)]X6 (X = Cl, I). The formal charge of -6 of the C2 unit is significantly reduced as πg states split up, Gd—Gd and Gd—C bonding states are occupied and bonding dx2—y2 orbitals combine to form the lowest unoccupied energy states.
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    URL: http://dx.doi.org/10.1002/zaac.19966220318
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    Zur Chemie des Dimesityleisens. VIII. Lösungsverhalten von Tetramesityldieisen und die Kristallstruktur eines Dimethoxyethan-Addukts (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 756-758 
    Details
    ISSN: 0044-2313
    Keywords: Dimesityliron ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Chemistry of Dimesityl Iron. VIII Solution Behaviour of Tetramesityldiiron and Crystal Structure of Dimesityl(dimethoxyethane)ironThe dimer dimesityliron yields in polar solvents solvated monomers. The adduct with dimethoxyethane was isolated and characterized by X-ray structure determination.
    Notes: Während Dimesityleisen in unpolaren Lösungsmitteln dimer vorliegt, spaltet es in stärker polaren Lösungsmitteln in solvatisierte Monomere auf. Mit Dimethoxyethan wurde ein Addukt isoliert und strukturell charakterisiert.
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    URL: http://dx.doi.org/10.1002/zaac.19966220433
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    Li2CrO4 · 2H2O: Ungewöhnliche Wasserstoffbrückenbindung und Koordination der O-Liganden des Anions CrO42- (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 721-723 
    Details
    ISSN: 0044-2313
    Keywords: Lithium chromate dihydrate ; single-crystals ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Li2CrO4 · 2H2O: Unusual Hydrogen Bridge Bonding and Coordination for Oxygen of the Anions CrO42-The crystal structure of Li2CrO4 · 2H2O was solved including the positions of hydrogen by X-ray methods. Li2CrO4 · 2H2O: P212121, Z = 4, a = 5.503(1) Å, b = 7.733(2) Å, c = 11.987(2) Å, Z(Fo) with (Fo)2 ≥ 3σ(Fo)2 = 2284, Z (parameter) = 99, R/Rw = 0.025/0.029 LiCrO4 · 2H2O contains a locally bordered hydrogen bridge bonding system between water molecules as donors and two O of CrO42- as acceptors. This system connects anions in the direction [010]. It is noticeable that oxygen ligands of the anion CrO42- have strongly differing coordination.
    Notes: Die Kristallstruktur von Li2CrO4 · 2 H2O wurde einschließlich der Wasserstofflagen röntgenographisch ermittelt: Li2CrO4 · 2 H2O: P212121, Z = 4, a = 5,503(1) Å, b = 7,733(2) Å, c = 11,987(2) Å, Z(Fo) mit (Fo)2 ≥ 3σ(Fo)2 = 2284, Z (Parameter) = 99, R/Rw = 0,025/0,029 Li2CrO4 · 2H2O enthält lokal begrenzte Wasserstoffbrückenbindungssysteme zwischen Wassermolekülen als Donatoren und zwei O von CrO42- als Akzeptoren. Sie verknüpfen Anionen in Richtung [010]. Auffallend ist die sehr unterschiedliche Koordination der O-Liganden des Anions CrO42-.
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    URL: http://dx.doi.org/10.1002/zaac.19966220426
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    Thioureato-verbrückte zweikernige Komplexe der Lanthanoide Darstellung und Struktur von [{PhC(NPh)NC(S)NEt2}{Et2NC(S)NH}LnBr(thf)]2 (Ln = Gd, Sm)Professor Kurt Dehnicke zum 65. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 734-738 
    Details
    ISSN: 0044-2313
    Keywords: GdIII ; SmIII ; binuclear complex ; thioureato-ligand ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Thioureato Brigded Binuclear Complexes of the Lanthanides Synthesis and Crystal Structure of [{PhC(NPh)NC(S)NEt2}{Et2NC(S)NH}LnBr(thf)]2 (Ln = Gd, Sm)The reaction of potassium-N-(diethylaminothiocarbonyl)-N′-phenyl-benzamidinat with LnBr3 (Ln = Gd, Sm) leads to the formation of the binuclear complexes [{PhC(NPh)NC(S)NEt2}{Et2NC(S)N}LnBr(thf)]2} (Ln = Gd 1, Sm 2). The two bridging thiureatoligands are probably built during the reaction of potassium with the starting ligand. Coordination by one N-(diethylaminothiocarbonyl)-N′-phenylbenzamidinato-ligand, one Br-ion and one THF-ligand leads to square antiprismatic coordination of the lanthanoids. The structures of both compounds were characterized by X-ray analysis (1: P1 (Nr.2), Z = 1, a = 12,006(4) Å, b = 12,245(4) Å, c = 13,612(3) Å, α = 70,55(3)°, β = 68,21(3)°, γ = 81,31(3)° 2: P1 (Nr.2), Z = 1, a = 11,803(3) Å, b = 12,344(5) Å, c = 12,797(8) Å, α = 103,07(5)°, β = 101,76(3)°, γ = 114,13(3)°)
    Notes: Bei der Reaktion von Kalium-N-(diethylaminothiocarbonyl)-N′-phenyl-benzamidinat mit LnBr3 (Ln = Gd, Sm) bilden sich die zweikernigen Komplexe [{PhC(NPh)NC(S)NEt2}{Et2NC(S)N}LnBr(thf)]2} (Ln = Gd 1, Sm 2). Die Lanthanoidionen werden durch zwei Thioureatoeinheiten verbrückt, die sich vermutlich schon bei der Metallierung des Liganden bilden. Durch zusätzliche Koordination eines N-(Diethylaminothiocarbonyl)-N′-phenyl-benzamidinato-Liganden sowie eines THF-Moleküls und eines Brom-Atoms erhält jedes Lanthanoidion eine quadratisch antiprismatische Koordination.Der Aufbau dieser Verbindungen konnte durch Kristallstrukturuntersuchungen geklärt werden (1: P1 (Nr.2), Z = 1, a = 12,006(4) Å, b = 12,245(4) Å, c = 13,612(3) Å, α = 70,55(3)°, β = 68,21(3)°, γ = 81,31(3)° 2: P1 (Nr.2), Z = 1, a = 11,803(3) Å, b = 12,344(5) Å, c = 12,797(8) Å, α = 103,07(5)°, β = 101,76(3)°, γ = 114,13(3)°)
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220429
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    K3MnH5, das erste salzartige ManganhydridProfessor Hans Georg von Schnering zum 65. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1145-1149 
    Details
    ISSN: 0044-2313
    Keywords: Metal hydrides ; manganese ; high pressure synthesis ; crystal structure ; neutron diffraction ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: K3MnH5, the First Salt-like Manganese HydrideK3MnH5 and K3MnD5 were synthesized by the reaction of potassium hydride (deuteride) with manganese powder under a hydrogen pressure above 3000 bar at 875 K. X-ray investigations on powdered samples and elastic neutron diffraction experiments on the deuterated compound at the time-of-flight spectrometer LAD in the temperature range 5-600 K led to the complete structure determination. The atomic arrangement is isotypic with that of Cs3[CoCl4]Cl (space group: 14/mcm, Z = 4). The structure of K3MnH5 contains isolated [MnH4]2--tetrahedra and additional hydrogen ions which are exclusively coordinated by potassium cations. The magnetic susceptibilities show Curie-Weiss behaviour. At temperatures below 50 K there are obviously antiferromagnetic interactions.
    Notes: Die Synthese von K3MnH5 bzw. K3MnD5 gelingt durch Umsetzung von Kaliumhydrid (-deuterid) mit Manganpulver bei einem Wasserstoffreaktionsdruck 〉 3000 bar und einer Temperatur von 875 K. Röntgenographische Untersuchungen an pulverförmigen Proben und elastische Neutronenbeugungsexperimente an der deuterierten Verbindung mit Hilfe des Flugzeitspektrometers LAD in Abhängigkeit von der Temperatur (5-600 K) führten zur vollständigen Strukturaufklärung.Die Atomanordnung enthält neben isolierten [MnH4]2--Tetraedern Hydridionen, die ausschließlich von Kaliumionen koordiniert sind. Der Strukturaufbau entspricht dem im Cs3[CoCl4]Cl (Raumgruppe: 14/mcm, Z = 4). Die Temperaturabhängigkeit der magnetischen Suszeptibilitäten zeigt oberhalb von 50 K Curie-Weiss-Verhalten. Unterhalb 50 K treten offensichtlich antiferromagnetische Kopplungen auf.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220707
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    NaAuGe, ein weiteres ternäres Aurid mit ethan-analogen Ge2Au6-Baueinheiten (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1173-1176 
    Details
    ISSN: 0044-2313
    Keywords: Sodium auride germanide ; synthesis ; single-crystals ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: NaAuGe, a Further Ternary Auride with Ethane Analogous Ge2Au6 Building UnitsBlack, brittle single crystals of NaAuGe were obtained by the reaction of NaN3, gold sponge and germanium at 800°C. The structure was determined from X-ray single-crystal diffractometry data: space group Imm2, Z = 4, a = 4.422(1) Å, b = 7.238(2) Å, c = 7.531(2) Å, R1/wR2 = 0.0195/0.0482, N(Fo2) ≥ 2σ(Fo2) = 811 and N(var.) = 21.NaAuGe crystallizes in a new ternary variant of the KHg2 (CeCu2)structure type. Gold and germanium form puckered ∞2[AuGe3/3] layers with trigonal planar coordinated gold. The ∞2[AuGe3/3] nets are connected to a framework structure via Ge - Ge contacts along [010] which consist of ethane analogous Ge2Au6 building units. The sodium atoms are placed in channels of the Au - Ge framework structure which run along [100] and [010].
    Notes: Schwarze, spröde Einkristalle von NaAuGe wurden durch Umsetzung von NaN3, Goldschwamm und Germanium bei 800°C erhalten. Die Struktur wurde aus Röntgen-Einkristall-Diffraktometerdaten bestimmt: Raumgruppe Imm2, Z = 4, a = 4,422(1) Å, b = 7,238(2) Å, c = 7,531(2) Å, R1/wR2 = 0,0195/0,0482, Z(Fo2) ≥ 2σ(Fo2) = 811 and Z(Var.) = 21.NaAuGe kristallisiert in einer neuen ternären Variante des KHg2 (CeCu2)-Typs. Gold und Germanium bilden stark gewellte ∞2[AuGe3/3]-Netze mit trigonal planar koordiniertem Gold. Die ∞2[AuGe3/3]-Netze werden über Ge - Ge-Kontakte die aus ethan-analogen Ge2Au6-Baueinheiten bestehen, entlang [010] zu einer Gerüststruktur verbunden. Natrium befindet sich in Kanälen der Au - Ge-Gerüststruktur, die längs [100] und [010] verlaufen.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220711
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    Der erste Metallkomplex mit neutralem 1,2-Bis(phenyltriazeno)benzol als Ligand: Synthese und Struktur von [Cd{PhN3(H)C6H4N3(H)Ph}{PhN3C6H4N3(H)Ph}2] (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1177-1181 
    Details
    ISSN: 0044-2313
    Keywords: Cadmium(II) complex ; 1,2-bis(phenyltriazeno)benzene ligand ; synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The First Metal Complex with Neutral 1,2-Bis(phenyltriazeno)-benzene as Ligand: Synthesis and Crystal Structure of [Cd{PhN3(H)C6H4N3(H)Ph}{PhN3C6H4N3(H)Ph}2][Cd{PhN3(H)C6H4N3(H)Ph}{PhN3C6H4N3(H)Ph}2] is obtained in aqueous ammonia by the reaction of CdSO4 with an excess of 1,2-bis(phenyltriazeno)benzene. It forms orange red, air stable prismatic crystals with the monoclinic space group P21/c and a = 1217.7(2); b = 2161.8(6); c = 2008.3(5) pm; β = 100.07(6)º; Z = 4. The compound is composed of mononuclear complexes in which the Cd atom is coordinated by one chelating bis(phenyltriazeno)benzene and two monodentate 1-phenyltriazenido-2-phenyltriazeno benzene anions in a distorted tetrahedral arrangement. The Cd - N distances are in the range of 220.7 to 239.7 pm.
    Notes: [Cd{PhN3(H)C6H4N3(H)Ph}{PhN3C6H4N3(H)Ph}2] entsteht in ammoniakalischer Lösung aus CdSO4 und einem Überschuß an 1,2-Bis(phenyltriazeno)benzol in Form orangeroter, luftstabiler Kristalle. Es kristallisiert monoklin in der Raumgruppe P21/c mit a = 1217,7(2); b = 2161,8(6); c = 2008,3(5) pm; β = 100,07(6)º; Z = 4. Die Verbindung bildet einkernige Komplexe, in denen das Cd-Kation von einem chelatartig gebundenen Bis(phenyltriazeno)benzol und zwei einzähnig koordinierenden 1-Phenyltriazenido-2-phenyltriazenobenzol-Anionen verzerrt tetraedrisch umgeben ist. Die Cd - N-Abstände liegen im Bereich zwischen 220,7 und 239,7 pm.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220712
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    Reactions of Pentafluorobenzenesulfanylamines (C6F5S)nNH3-n, n = 1, 2, 3 and the Structure of (C6F5S)3NDedicated to Professor Peter Satorius on the Occasion of his 65th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1263-1268 
    Details
    ISSN: 0044-2313
    Keywords: Pentafluorobenzenesulfanylamines ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Reaktionen der Pentafluorobenzolsulfanylamine (C6F5S)nNH3-n, n = 1, 2, 3 und Struktur des (C6F5S)3NAusgehend von (C6F5S)2NX (X = SiMe3 und ½b Hg) hergestellt und charakterisiert werden. In einer Vielzahl von Versuchen, wie z. B. Oxydation bzw. Photolyse ließ sich zeigen, daß die SN-Bindung in (C6F5S)2NH unter Bildung von C6F5SSC6F5 gespalten wird. Es konnte nachgewiesen werden, daß (C6F5S)3N chemisch wenig reaktiv ist; in der Kristallstrukturanalyse besitzen die Moleküle annähernd Cs-Symmetrie. Massen- und 13C-NMR-Spektren für (C6F5S)nNH3-n werden erstmals aufgeführt.
    Notes: The crystal structure of (C6F5S)3N has been examined. The compounds (C6F5S)2NX, X = SiMe3 and ½ Hg have been prepared from (C6F5S)2NH and characterised. In a number of other reactions, such as oxidation and irradiation, the S—N bond in (C6F5S)2NH was readily fractured, forming the disulfide, (C6F5S)2. The compound (C6F5S)3N has been found to be unreactive. Details of the mass and 13C NMR spectra of (C6F5S)nNH3-n, n = 1, 2, 3 are reported.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220726
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    Synthese, Kristallstrukturen und Eigenschaften von Lanthanoid(III)-Komplexen mit 7-Oxa-bicyclo[2.2.1]heptan-2,3-dicarbonsäureProfessor Hans Georg von Schnering zum 65. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1335-1341 
    Details
    ISSN: 0044-2313
    Keywords: Lanthanoid(III) carboxylate complexes ; synthesis ; crystal structure ; IR spectra ; thermal decomposition ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Crystal Structures, and Properties of Lanthanoid(III) Complexes with 7-Oxa-bicyclo[2.2.1]heptane-2,3-dicarboxylic AcidThe synthesis of coordination compounds [ML(HL)(H2O)] with M = La3+, Ce3+, Pr3+, Nd3+ and H2L = 7-oxa-bicyclo[2.2.1]heptane-2-exo,3-cis-dicarboxylic acid (1) has been described. Results of IR spectroscopy and thermal decomposition are given. As a result of X-ray analyses, the four investigated lanthanoid(III) complexes are isotypic. Their stereochemistry approximates to the tri-capped trigonal prism with nine O atoms coordinating the metal atom. The bicyclic ligand acts as a tridentate chelating monoanion HL- as well as a pentadentate dianion L2- with both chelating and bridging function. One coordination place at the metal atom is occupied by a water molecule.
    Notes: Die Synthese der Koordinationsverbindungen [ML(HL)(H2O)] mit M = La3+, Ce3+, Pr3+ und Nd3+ und H2L = 7-Oxa-bicyclo[2.2.1]heptan-2-exo,3-cis-dicarbonsäure (1) wird beschrieben. Ergebnisse der IR-Spektroskopie und thermoanalytischer Untersuchungen werden mitgeteilt. Nach den Ergebnissen von Röntgenkristallstrukturanalysen sind die vier untersuchten Lanthanoid(III)-Komplexe isotyp. In ihnen ist das Metallatom in dreifach überkappter trigonal-prismatischer Koordination von neun O-Atomen als nächsten Nachbarn umgeben. Dabei tritt der bicyclische Ligand einmal als dreizähniges Monoanion HL- und zum anderen als fünfzähniges Dianion L2- mit Brückenfunktion auf. Die neunte Koordinationsstelle wird von einem Wassermolekül besetzt.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220811
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    HfNixP - Intercalation of Ni into the Three-Dimensional Compound HfP (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1342-1348 
    Details
    ISSN: 0044-2313
    Keywords: Hafnium nickel phosphide, HfNixP ; metal-rich phosphide ; intercalation ; crystal structure ; electronic structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: HfNixP - Einlagerung von Nickel in die dreidimensionale Verbindung HfPDie neue Verbindung HfNixP (x = 0.426(1); Kristallstruktur: P63/mmc, a = 3.737(1) Å, c = 12.666(2) Å, V = 153.21(7) Å3) wurde durch Aufschmelzen von HfP und Nickel im Lichtbogen und anschließendem Tempern Bei 1400°C hergestellt. Formal kann man die Struktur von HfNixP als gefüllte HfP-Struktur beschreiben, wobei die Nickelatome die Zentren der trigonalen Prismen des Hf-Teilgitters besetzen. Dadurch, daß die benachbarten trigonalen Hf6-Prismen von P-Atomen zentriert sind, sind alle drei Rechtecksflächen des trigonalen Hf6Ni-Prismas von je einem P-Atom überdacht. Von einem anderen Blickwinkel aus betrachtet, besteht die Struktur von HfNixP aus alternierenden Schichten von Hf-Atomen, die gemäß der Stapelfolge AABB gepackt sind. Zwischen den ekliptisch übereinanderliegenden Hf-Schichten befinden sich eine P- und die Ni-Lage, während ein zweites P-Atom zwischen den A- und B-Schichten von sechs Hf-Atomen oktaedrisch umgeben ist. Nach Berechnungen der Zustands-dichte (Extended-Hückel-Näherung) sollte HfNixP metallisch leitfähig sein; aufgrund der bindenden Hf—Hf-Wechselwirkungen in allen drei Raumrichtungen sind dreidimensionale metallische Eigenschaften anzunehmen.
    Notes: The new compound HfNixP (x = 0.426(1), crystal structure: P63/mmc, a = 3.737(1) Å, c = 12.666(2) Å, V = 153.21(7) Å3) has been prepared by arc-melting of HfP with nickel and subsequent annealing at 1400°C. Its crystal structure can be considered as a filled HfP structure, with the Ni atoms inserted into the trigonal prismatic voids of the Hf sublattice. Since the neighboring trigonal Hf6 prisms are centered by P atoms, each of the three rectangular faces of the Hf6Ni prism is capped with one P atom. Altogether, the structure of HfNixP consists of alternating layers of Hf atoms with the packing sequence AABB. One P and the Ni position are situated between the eclipsed Hf layers, whereas the other P site between the A and B layers is surrounded by six Hf atoms in a staggered arrangement. The calculated density of states (Extended Hückel approximation) points to metallic conductivity; threedimensional metallic behavior is assumed because of the Hf-Hf bonding interactions along all three directions.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220812
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    CrIII-Phthalocyaninate: Darstellung, Eigenschaften und Kristallstruktur von l-Bis(triphenylphosphin)iminium-trans-di(nitrito(O))phthalocyaninato(2-)-chromat(III) (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1685-1691 
    Details
    ISSN: 0044-2313
    Keywords: Phthalocyaninates ; nitrito(O) complex ; chromium compounds ; crystal structure ; optical and vibrational spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: CrIII Phthalocyaninates: Synthesis, Properties, and Crystal Structure of l-Bis(triphenylphosphine)iminium trans-Di(nitrito(O))phthalocyaninato(2-)chromate(III)[Cr(H2O)2Pc2-]Ix reacts with excess (PNP)NO2 in dimethylformamide to yield less soluble greenblack l-bis(triphenylphosphine)iminium trans-di(nitrito(O))phthalocyaninato(2-)chromate(III), l(PNP)trans[Cr(ONO)2Pc2-], which crystallizes in the triclinic space group P1 (No. 2) with Z = 2. The Cr atom is in the center of the Pc2- ligand and the two nitrite ions are monodentate O-coordinated in a mutually trans arrangement to the Cr atom. The Cr—O and Cr—Niso bond distances are 1.9898(14) und 1.981(2) Å, respectively. The geometric data of the coordinated nitrite ion are: d(N—O) = 1.307(2) Å; d(N—O) = 1.205(2) Å; ∢(O—N—O) = 113.7(2)°; ∢(Cr—O—N) = 116.85(12)°. The non-bonding O atoms are trans to the Cr atom. The Pc2- ligand is slightly saddled. Three weak spin-allowed trip-quartet(TQ) transitions (in 103 cm-1): TQ1 (8.20) 〈 TQ2 (11.3) 〈 TQ3 (20.33) and the characteristic π-π* transitions of the Pc2- ligand: B (14.68) 〈 Q1 (27.1) 〈 Q2 (29.0) 〈 N (35.4) are observed in the UV-VIS-NIR spectrum. Prominent luminescence spectra are obtained by excitation within the TQ1 region, in which the spin-forbidden trip-sextet transition at 7376 cm-1 dominates at low temperatures (T 〈 50 K). The vibrational spectra are discussed. In coincidence of the excitation lines with TQ3, vs(Cr—O) at 378 cm-1 is selectively resonance Raman (RR) enhanced. vas(Cr—O) is observed in the FIR spectrum at 391 cm-1. The following internal vibrations (in cm-1) of the nitrito ligand are in the MIR spectrum: vas(N—O)/1447 〉 vas(N—O)/1018/1029 〉 δ(O—N—O)/828 and in the RR-spectrum: vs(N—O)/1410 〉 vs(N—O)/952, the last followed by three overtones.
    Notes: [Cr(H2O)2Pc2-]Ix reagiert in Dimethylformamid mit überschüssigem (PNP)NO2 zu wenig löslichem, grünschwarzem l-Bis(triphenylphosphin)iminium-trans-di(nitrito(O))phthalocyaninato(2-)chromat(III), l(PNP)trans[Cr(ONO)2Pc2-], welches triklin in der Raumgruppe P1 (Nr. 2) mit Z = 2 kristallisiert. Das Cr-Atom befindet sich im Zentrum des Pc2--Liganden. Die beiden Nitrit-Ionen sind einzähnig über Sauerstoff trans-ständig zueinander an das Cr-Atom gebunden. Der Cr—O- und Cr—Niso-Bindungsabstand betragen 1,9898(14) und 1,981(2) Å. Für die Nitrit-Liganden ergeben sich folgende Bindungsabstände und -winkel: d(N—O) = 1,307(2) Å; d(N—O) = 1,205(2) Å; ∢(O—N—O) = 113,7(2)°; ∢(Cr—O—N) = 116,85(12)°. Die nicht koordinierenden O-Atome sind trans-ständig zum Cr-Atom angeordnet. Der Pc2--Ligand ist leicht gewellt. Im UV-VIS-NIR-Spektrum treten neben den für den Pc2--Liganden typischen π-π*-Übergangsbereichen (in 103 cm-1) B (14,68) 〈 Q1 (27,1) 〈 Q2 (29,0) 〈 N (35,4) drei schwach absorbierende spin-erlaubte Trip-Quartett(TQ)-Übergänge TQ1 (8,20) 〈 TQ2 〈 (11,3) 〈 TQ3 (20,33) auf. Bei der Anregung im Bereich von TQ1 beobachtet man Lumineszenz-Spektren, in denen der spin-verbotene Trip-Sextett-Übergang bei 7376 cm-1 bei tiefen Temperaturen (T 〈 50 K) dominiert. Die Schwingungsspektren werden diskutiert. Im Raman-Spektrum wird bei Anregung im TQ3-Bereich vs(Cr—O) bei 378 cm-1 selektiv durch den Resonanz-Raman(RR)-Effekt verstärkt. vas(Cr—O) beobachtet man im FIR-Spektrum bei 391 cm-1. Interne Schwingungen des Nitrito-Liganden (in cm-1) treten im MIR-Spektrum: vas(N—O)/1447 〉 vas(N—O)/1018/1029 〉 δ(O—N—O)/828 und im RR-Spektrum: vs(N—O)/1410 〉 vs(N—O)/952 auf. Von vs(N—O) beobachtet man drei Obertöne.
    Additional Material: 7 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966221010
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  • 83
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    H—TiO oder TiB2?? - eine Korrektur (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1035-1037 
    Details
    ISSN: 0044-2313
    Keywords: Titanium diboride ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: H—TiO or TiB2? - A CorrectionReinvestigations of “H—TiO” single crystals and the comparison with measurements of TiB2 crystals have shown that “H—TiO” in fact is titanium diboride.
    Notes: Eine erneute Untersuchung der Einkristalle von „H—TiO“ und der Vergleich mit Messungen an TiB2-Kristallen hat gezeigt, daß es sich bei „H—TiO“ um Titandiborid handelte.
    Additional Material: 1 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220618
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    Untersuchungen zu Struktur und physikalischen Eigenschaften von Oxiden der LaPd2O4-FamilieProfessor Wolfgang Jeitschko zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1027-1034 
    Details
    ISSN: 0044-2313
    Keywords: Ternary oxopalladates ; mixed valent palladium ; high pressure synthesis ; crystal structure ; magnetic properties ; electrical conductivity ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Investigations on Structure and Physical Properties of some New Members of the LaPd2O4 FamilyThe new mixed valent oxopalladates MPd2O4 (M = Pr, Nd, Gd, Y) have been synthesized from the binary oxides in presence of a solid oxygen carrier (KClO3) by applying hydrostatic pressure (ca. 2 GPa). According to X-ray investigations these oxides crystallize in space group I 41/a (No. 88) and are isotypic to LaPd2O4 (PrPd2O4: a = 5.8382(2), c = 10.1687(5) Å; NdPd2O4: a = 5.8419(3), c = 10.1949(6) Å; GdPd2O4: a = 5.7799(3), c = 10.0677(8) Å; YPd2O4: a = 5.7359(3), c = 9.9829(8) Å). The crystal structure consists of square planar PdO4 units which are stacked to form columnar arrangements along [1 00] and [0 10], respectively. The PdO4 squares are connected via common corners to a three-dimensional framework. By substitution of Pr3+, Nd3+, Gd3+ and Y3+ for lanthanum the Pd—Pd distances decrease and the electrical conductivities increase. The oxopalladates investigated in this work are black, paramagnetic and semiconducting. At ambient pressure they decompose at temperatures above 880 K into elemental palladium and the binary rare earth oxides.
    Notes: Die neuen gemischtvalenten Oxopalladate MPd2O4 (M = Pr, Nd, Gd, Y) entstehen unter hydrostatischem Druck (ca. 2 GPa) in Anwesenheit eines festen Sauerstoffträgers (KClO3) aus den binären Oxiden. Nach den Einkristallstrukturuntersuchungen bzw. der Rietveld-Verfeinerung an Pulvern kristallisieren die Seltenerdoxopalladate in der tetragonalen Raumgruppe I 41/a (Nr. 88) und sind isotyp mit LaPd2O4 (PrPd2O4: a = 5,8382(2), c = 10,1687(5) Å; NdPd2O4: a = 5,8419(3), c = 10,1949(6) Å; GdPd2O4: a = 5,7799(3), c = 10,0677(8) Å; YPd2O4: a = 5,7359(3), c = 9,9829(8) Å). Die Kristallstruktur enthält quadratisch planare PdO4-Einheiten, die entlang [100] und [0 10] gestapelt und über gemeinsame Ecken zu einem dreidimensionalen Gerüst verknüpft sind. Die Substitution von Lanthan durch die „kleineren“ Ionen Pr3+, Nd3+, Gd3+ und Y3+ führt zu einer Verringerung des Pd—Pd-Abstandes innerhalb der Stapel. Parallel dazu wird eine Zunahme der spezifischen Leitfähigkeit beobachtet. Alle im Rahmen dieser Arbeit untersuchten Oxopalladate zeigen eine für Halbleiter typische Widerstandscharakteristik und sind paramagnetisch. Sie zersetzen sich unter Atmosphärendruck bei Temperaturen oberhalb 880 K zu elementarem Palladium und den binären Seltenerdoxiden.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220617
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    Die Kristallstruktur des synthetischen Stützits, Ag5-xTe3Professor Hans Georg von Schnering zum 65. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1823-1832 
    Details
    ISSN: 0044-2313
    Keywords: Silver telluride ; stuetzite ; crystal structure ; tetrahedrally close-packed ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Crystal Structure of Synthetic Stuetzite, Ag5-xTe3The crystal structure of Ag5-xTe3 was determined by single crystal X-ray structure analysis. The structure is of hexagonal symmetry (P 62m, Nr. 189) with a = 13.456(9) Å and c = 16.917(9) Å. The compound consists of highly mobile silver cations distributed in a tellurium framework forming Frank-Kasper polyhedra. Tellurium exists as Te2- as well as Te22--dumbbells and forms three types of tetrahedral sites. A description of the distribution of silver on the tetrahedral voids is given resulting in a suggestion of possible diffusion paths. Finally the homogenity region of Ag5-xTe3 is derived from the structure.
    Notes: Die Kristallstruktur von Ag5-x Te3 wurde durch Einkristall-Röntgenstrukturanalyse ermittelt. Die Struktur besitzt hexagonale Symmetrie (P62m, Nr. 189) mit a = 13,456(9) Å und c = 16,917(9) Å. Die Verbindung besteht aus beweglichen Silberkationen, die in einem Tellur-Gerüst von Frank-Kasper-Polyedern verteilt sind. Tellur liegt als Te2- und als Te22--Hantel vor und bildet drei verschiedene Arten von Tetraederlücken. Die Verteilung des Silbers auf die Tetraederlücken wird beschrieben. Daraus resultieren Vorschläge für mögliche Diffusionspfade. Schließlich wird der Homogenitätsbereich von Ag5-xTe3 aus der Struktur hergeleitet.
    Additional Material: 8 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966221105
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  • 86
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    Preparation and crystal structure of barium caesium undecaphosphide-ammonia (1/11) BaCsP11 · 11 NH3Dedicated to Professor Hans-Georg von Schnering on the Occasion of his 65th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 1833-1838 
    Details
    ISSN: 0044-2313
    Keywords: Barium caesium undecaphosphide-ammonia (1/11), BaCsP11 · 11 NH3 ; barium nonaammine complex ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Darstellung und Kristallstruktur von Barium-Caesium-Undecaphosphid-Ammoniak (1/11) BaCsP11 · 11 NH3Die neue Verbindung BaCsP11 · 11 NH3 wurde in flüssigem Ammoniak ausgehend von Cs3P11 und einem mit Ba2+ -Ionen beladenen Ionenaustauschmaterial hergestellt. BaCsP11 · 11 NH3 bildet gelbe Kristalle, die sich ab 246 K unter Verlust des Kristallammoniaks zersetzen. Die Kristallstruktur wurde mit Hilfe von Röntgen-Einkristalldiffraktometerdaten bestimmt: P21/a, a = 1599.9(2) pm, b = 1793.9(3) pm, c = 1998.1(7) pm, β = 93.02(4)°, Z = 8, wR2 = 0.118 (R1 = 0.047) für 8969 Strukturfaktoren und 631 variable Parameter. Die Kationen Cs+ sind durch Undecaphosphatrishomocuban-Anionen P113- so koordiniert, daß eindimensional-unendliche Stränge ∞1[CsP11]2- vorliegen, die voneinander durch Ba(NH3)n2+ -Kationen (n = 8 und 9) getrennt sind. Es wird nur ein direkter Ba—P-Kontakt beobachtet.
    Notes: The new compound BaCsP11 · 11 NH3 was prepared in liquid ammonia, using Cs3P11 and a cation exchange resin loaded with Ba2+ cations as starting materials. BaCsP11 · 11 NH3 forms yellow crystals which decompose at 246 K under loss of the ammonia of crystallisation. The crystal structure was determined from single-crystal X-ray diffractometer data: P21/a, a = 1599.9(2) pm, b = 1793.9(3) pm, c = 1998.1(7) pm, β = 93.02(4)°, Z = 8, wR2 = 0.118 (R1 = 0.047) for 8969 structure factors and 631 variable parameters. The Cs+ cations are co-ordinated by undecaphosphatrishomocubane anions P113- in such a way that one-dimensionally infinite chains ∞1[CsP11]2- result which are separated by Ba(NH3)n2+ (n = 8 and 9). Only one Ba—P contact is observed.
    Additional Material: 5 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966221106
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    Preparation and crystal structure of the Copper Silicon Polyphosphide Cu4SiP8In memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 53-56 
    Details
    ISSN: 0044-2313
    Keywords: Copper silicon polyphosphide Cu4SiP8 ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Darstellung und Kristallstruktur des Kupfer-Silicium-Polyphosphids Cu4SiP8Die neue Verbindung Cu4SiP8 wurde durch eine Festkörperreaktion aus den Elementen hergestellt. Sie kristallisiert mit einem neuen Strukturtyp, der aus Röntgen-Einkristalldiffraktometerdaten bestimmt worden ist: I41/a, a = 1 218,6(2) pm, c = 573,2(2) pm, Z = 8, R = 0,023 für 970 Strukturfaktoren und 31 variable Parameter. Tetraedrische SiP4-Gruppen sind über zusätzliche Phosphoratome zu einem dreidimensional-unendlichen Silicium-Phosphor-Netzwerk verknüpft, das Cu2-Paare mit oktaedrischer Phosphorumgebung umschließt, wie das von der nahe verwandten Struktur von CuP2 her bekannt ist. Die Verbindung kann mit Hilfe von Oxidationszahlen durch die Formel (Cu+1)4Si+4(P0)4(P-2)4 beschrieben werden, im Einklang mit dem Zintl-Klemm-Konzept.
    Notes: The new compound Cu4SiP8 was prepared by solid state reaction of the elemental components. It crystallizes with a new structure type, which was determined from single-crystal X-ray diffractometer data: I41/a, a = 1 218.6(2) pm, c = 573.2(2) pm, Z = 8, R = 0.023 for 970 structure factors and 31 variable parameters. Tetrahedral SiP4 groups are linked via additional phosphorus atoms to a three-dimensionally infinite silicon phosphorus network, accommodating Cu2 pairs with octahedral phosphorus coordination as is known for the closely related structure of CuP2. Using oxidation numbers the compound may be rationalized by the formula (Cu+1)4Si+4(P0)4(P-2)4 in agreement with the Zintl-Klemm concept.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220109
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    Die Kristallstrukturen von α- und β-K3OClIn memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 153-156 
    Details
    ISSN: 0044-2313
    Keywords: Tripotassium oxide chloride ; preparation ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The Crystal Structures of α- and β-K3OClThe orange coloured compound K3OCl has been prepared. It exists in a low temperature modification (α-K3OCl) and a high temperature modification (β-K3OCl). The transition temperature is 364 ± 5 K. The crystal structures were determined by x-ray diffraction. α-K3OCl crystallizes at room temperature in the orthorhombic space group Pbnm (Z = 4) with the cell parameters a = b = 723.9(2) pm and c = 1 027.7(2) pm in the anti-GdFeO3-structure type. The high temperature modification β-K3OCl crystallizes (Z = 1) in the cubic space group Pm3m in the β-Ag3SI-structure type with a = 516.2(2) pm (T = 393 K).
    Notes: Die orangefarbene Verbindung K3OCl wurde dargestellt. Sie tritt in einer Tieftemperaturmodifikation (α-K3OCl) und in einer Hochtemperaturmodifikation (β-K3OCl) auf. Die Umwandlungstemperatur beträgt 364 ± 5 K. Die Kristallstrukturen wurden durch Röntgenstrukturanalyse aufgeklärt. α-K3OCl kristallisiert bei Raumtemperatur in der orthorhombischen Raumgruppe Pbnm (Z = 4) mit den Gitterkonstanten a = b = 723,9(2) pm und c = 1 027,7(2) pm im anti-GdFeO3-Strukturtyp. Die Hochtemperaturmodifikation, β-K3OCl, kristallisiert mit Z = 1 in der kubischen Raumgruppe Pm3m im β-Ag3SI-Strukturtyp mit a = 516,2(2) pm (T = 393 K).
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220121
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    Reindarstellung, Kristallzüchtung und Kristallstrukturbestimmung von IodtrioxidIn memoriam Professor Wilhelm Klemm (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 167-172 
    Details
    ISSN: 0044-2313
    Keywords: Iodine trioxide ; crystal structure ; Raman ; IR spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis, Crystal Growth, and Crystal Structure Determination of Iodine TrioxideFor the first time, pure and single crystalline iodine trioxide has been obtained and its identity proven by a crystal structure determination, unambigously. It forms at slow decomposition of orthoperiodic acid in concentrated sulfuric acid at 70°C during 3-6 weeks. The crystal structure (triclinic, P1; a = 500.6(2), b = 674.1(3), c = 679.5(3) pm, α = 97.31(3), β = 96.43(3), γ = 105.36(3)°; 1754 independent reflections, R = 0.064) contains one I4O12 molecule per unit cell. The oxide can be regarded as a mixed anhydride formed by condensation of two molecules H5IO6 and HIO3, each. The axial atoms in an I2O10 doubleoctahedron are bridged by two IO groups. The pointsymmetry is C2h. The molecules are connected via short intermolecular oxygen iodine bridges to form twodimensional infinite layers. The crystal structure thus represents an intermediate between molecular and polymeric.
    Notes: Erstmals wurde Jodtrioxid in reiner und einkristalliner Form erhalten und seine Identität durch Röntgenstrukturanalyse eindeutig belegt. Es bildet sich bei langsamer Zersetzung von Orthoperiodsäure in konzentrierter Schwefelsäure bei 70°C im Verlaufe von 3-6 Wochen. In der Kristallstruktur (triklin, P1; a = 500,6(2), b = 674,1(3), c = 679,5(3) pm, α = 97,31(3), β = 96,43(3), γ = 105,36(3)°; 1754 unabhängige Reflexe, R = 0,064) liegt pro Elementarzelle ein I4O12-Molekül vor, das als gemischtes Anhydrid aus je zwei Molekülen H5IO6 und HIO3 aufgefaßt werden kann. Die axialen O-Atome in einem I2O10-Doppeloktaeder werden von IO-Gruppen verbrückt. Die Punktsymmetrie ist C2h. Die Moleküle werden über relativ kurze intermolekulare Sauerstoff-Iod-Brücken untereinander zu zweidimensional unendlichen Schichten verknüpft; die Kristallstruktur weist also eine hybride Natur zwischen Molekülkristall und kollektivem Festkörper auf.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220124
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  • 90
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    Nitridsulfidchloride der Lanthanide: II. Der Formeltyp M6N3S4Cl (M = La—Nd)Professor Gerhard Thiele zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 275-282 
    Details
    ISSN: 0044-2313
    Keywords: Lanthanides ; nitride sulfide chlorides ; M6N3S4Cl ; preparation ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Nitride Sulfide Chlorides of the Lanthanides. II. The Composition M6N3S4Cl (M = La—Nd)The oxidation of the “light” lanthanides (M = La—Nd) with sulfur and NaN3 in the presence of the chlorides MCl3 yields chlorine-poor nitride sulfide chlorides with the composition M6N3S4Cl when appropriate molar ratios of the reactants are used. Additional NaCl as a flux secures complete and fast reactions (7 d) at 850°C in evacuated silica vessels as well as single-crystalline products (red-brown needles).The crystal structure was determined from X-ray single crystal data for the limiting representatives La6N3S4Cl (orthorhombic, Pnma (no. 62), Z = 4, a = 1159.7(4), b = 410.95(7), c = 2756.8(9)pm, R = 0.030, Rw = 0.027) and Nd6N3S4Cl (a = 1137.1(3), b = 399.34(6), c = 2687.6(9)pm, R = 0.034, Rw = 0.033). Guinier powder data revealed the cerium and praseodymium analogues to be isotypic.The crystal structure exhibits two different chains of connected [NM4] tetrahedra which are commensurate in translation. Six crystallographically different M3+ are present, two of them (M1 and M2) build up the chain ∞1[(N1)(M1)3/3k · (M2)1/1t]3+ together with (N1)3- by cis-edge connection of tetrahedra. The four remainders (M3—M6) arrange as pairs [N2M6] of edge-shared [NM4] tetrahedra with (N2)3- and (N3)3- which are further connected via four vertices to form the ∞1[(M5)2/2e(N-2){(M3)(1+1)/(1+1)(M4)(1+1)/(1+1))}e(N3)(M6)2∞2v]6+ double chain. Bundled along [010] like a closest packing of rods, both types of chains are held together by five crystallographically different but by X-ray diffraction indistinguishable anions S2- (S1—S4) and Cl- adjusting the charge balance in a molar ratio of 4:1.
    Notes: Die Oxidation der „leichten“ Lanthanide (M = La—Nd) mit Schwefel und NaN3 in Gegenwart der Chloride MCl3 liefert aus Gemengen mit entsprechenden molaren Verhältnissen der Edukte chlorarme Nitridsulfidchloride der Zusammensetzung M6N3S4Cl. Der Zusatz von NaCl als Flußmittel gewährleistet vollständige und schnelle Umsetzungen (7 d) bei 850°C in evakuierten Quarzglasampullen sowie einkristalline Produkte (rotbraune Nadeln).Die Kristallstruktur wurde anhand röntgenographischer Einkristalldaten für die Randvertreter La6N3S4Cl (orthorhombisch, Pnma (Nr. 62), Z = 4; a = 1159,7(4); b = 410,95(7); c = 2756,8(9) pm; R = 0,030; Rw = 0,02(7) und Nd6N3S4Cl (a = 1137,1(3); b = 399,34(6); c = 2687,6(9) pm; R = 0,034; Rw = 0,033) bestimmt. Guinier-Pulveraufnahmen wiesen zudem die Isotypie der Cer-und der Praseodym-Verbindung aus.In der Kristallstruktur liegen zwei unterschiedliche, translationskommensurable Stränge aus verknüpften Tetraedern [NM4] vor. Von den sechs kristallographisch unabhängigen M3+ bilden zwei (M1 und M2) mit (N1)3- durch cis-Kanten-verknüpfung der Tetraeder die Kette ∞1[(N1)(M1)3/3k(M2)1/1t]3+. Die übrigen vier (M3—M6) treten mit (N2)3- und (N3)3- zunächst zu Tetraederdoppeln [N2M6] aus zwei [NM4]-Einheiten mit gemeinsamer Kante zusammen. Diese Dimere sind zusätzlich über vier gemeinsame Ecken zur Doppelkette ∞1[(M5)2/2e · (N2){(M3)(1+1)/(1+1)(M4)(1+1)/(1+1)}k(N3)(M6)2/2e]6+ verbunden. Längs [010] nach Art einer dichtesten Stabpackung gebündelt, wird der Zusammenhalt der Stränge durch fünf kristallographisch unterschiedliche, röntgenographisch jedoch nicht unterscheidbare Anionen S2- (S1—S4) und Cl- besorgt, die im molaren Verhältnis von 4:1 auch den Ladungsausgleich regeln.
    Additional Material: 5 Ill.
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    Syntheses and X-Ray Crystal Structures of 2-Aminoindenes and AminocymantrenesProfessor Gerhard Thiele zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 225-230 
    Details
    ISSN: 0044-2313
    Keywords: Aminoindene ; cymantrene ; zinc complex ; crystal structure ; manganese ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesen und Kristallstrukturen von 2-Aminoindenen und AminocymantrenenSubstituierte 2-Aminoindene werden in nahezu quantitativer Ausbeute bei der Reaktion von Aminen wie Methylpiperazin, Trimethylethylendiamin, 1,4-Diazacycloheptan und N,N′-Dimethylethylendiamin mit 2-Indanon gebildet. Diese 2-Aminoindene können deprotoniert und mit BrMn(CO)3(py)2 in 55-70% Ausbeute zu den entsprechenden Aminoindenyl-Cymantren-Derivaten umgesetzt werden. Die Einkristallstrukturanalysen von 2-(Methylpiperazin)indenylcymantren 5 (P1, a = 12.667(3) Å, b = 16.630(3) Å, c = 17.382(3) Å, α = 72.70(3)°, β = 74.59(3)°, γ = 88.66(3)°, V = 3364.1(12) Å3, Z = 8, R1(2σ(I)) = 4.02%, wR2(2σ(I)) = 10.30%) und die HClO4-Adduktes von 2-(Trimethylethylendiamin)indenyl-cymantren 6 (Cc, a = 23.722(5) Å, b = 6.9080 Å, c = 13.264 Å, β = 111.77(3)°, V = 2018.6(7) Å3, Z = 4, R1(2σ(I)) = 2.94%, wR2(2σ(I)) = 7.90%) wurden bestimmt. In beiden Komplexen weist das am Indenyl-Stickstoff gebundene Kohlenstoffatom deutlich längere Bindungen zum Mangan auf [223.5(3) - 225.8(3) pm] als die vier anderen Kohlenstoffatome [213.3(3) - 219.1(3) pm]. Die kurzen Indenyl-Stickstoff-Abstände von 136.2(4) und 137.8(4) pm belegen den substantiellen Mehrfachbindungscharakter dieser Bindung. Die Komplexierung von Zn2+ durch die Stickstoffatome in 6 hat deutliche Verschiebungen der CO-Valenzschwingungen zur Folge.
    Notes: Substituted 2-aminoindenes have been synthesized in almost quantitative yields by reactions of amines such as methylpiperazine, trimethylethylenediamine, 1,4-diaza-cycloheptane and N,N′-dimethylethylenediamine with 2-indanone. The 2-aminoindenes can be deprotonated and reacted with BrMn(CO)3(Py)2 to produce the respective aminoindenyl-cymantrenes in yields between 55-70%. The X-ray crystal structures of 2-(methylpiperazine)indenyl-cymantrene 5 (P1, a = 12.667(3) Å, b = 16.630(3) Å, c = 17.382(3) Å, α = 72.70(3)°, β = 74.59(3)°, γ = 88.66(3)°, V = 3364.1(12) Å 3, Z = 8, R1(2σ(I)) = 4.02%, wR2(2σ(I)) = 10.30%) and the HClO4 adduct of 2-(trimethylethylenediamine)-indenyl-cymantrene 6 (Cc, a = 23.722(5) Å, b = 6.9080 Å, c = 13.264 Å, β = 111.77(3)°, V = 2018.6(7) Å 3, Z = 4, R1(2σ(I)) = 2.94%, wR2(2σ(I)) = 7.90%) were determined. In both complexes the indenyl-carbon bonded to nitrogen displays significantly longer bonds to manganese [223.5(3)-225.8(3) pm] than the other four carbon atoms [213.3(3)-219.1(3) pm]. The short indenyl-nitrogen bonds of 136.2(4) and 137.8(4) pm are indicative of a substantial multiple bond character. The complexation of Zn2+ by the nitrogen atoms of 6 results in significant shifts of the CO stretching frequencies.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220204
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    Hydrothermal Synthesis and Crystal Structure of CaIn2(PO4)2(HPO4): An octahedral-tetrahedral framework ternary calcium indium(III) phosphateDedicated to Professor John D. Corbett on the Occasion of his 70th Birthday (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 513-517 
    Details
    ISSN: 0044-2313
    Keywords: Calcium indium(III) phosphate ; hydrothermal synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Hydrothermal-Synthese und Kristallstruktur von CaIn2(PO4)2(HPO4): Ein ternäres Calcium-Indium(III)-Phosphat mit einem dreidimensionalen Oktaeder-Tetraeder-GerüstDas neue ternäre Calcium-Indium(III)-Phosphat, CaIn2(PO4)2(HPO4), mit dreidimensionaler Oktaeder-Tetraeder-Raumnetzstrukur entsteht durch hydrothermale Umsetzung von stöchiometrischen Gemischen von CaO und InCl3 mit einem Überschuß von H3PO4 und H2O. Die Kristallstruktur von CaIn2(PO4)2(HPO4) wurde aus Einkristall-Röntgendaten bestimmt (monoklin), Raumgruppe P21/n (#14), Z = 4, a = 657.08(6) pm, b = 2023.7(2) pm, c = 665.72(7) pm, β = 91.20(1)°, R = 0.043. Die dreidimensionale Raumnetzstruktur besteht aus kantenverknüpften [In2O10]-Dimeren und PO4-Tetraedern sowie HPO4-Gruppen.
    Notes: The new ternary calcium indium(III) phosphate CaIn2(PO4)2(HPO4) with mixed octahedral-tetrahedral framework was synthesized through hydrothermal reaction of stoichiometric amounts of CaO and InCl3 with excess of H3PO4 and H2O at pH = 1. Single crystal x-ray diffraction studies show the compound to crystallize in monoclinic symmetry, space group P21/n (#14) with a = 657.08(6), b = 2023.7(2), c = 665.72(7) pm, β = 91.20(1)°, Z = 4 and R = 0.043. The framework is built up of dimers of edge-sharing InO6 octahedra forming In2O10 units sharing all their OXO ligands with PO4 tetrahedra, and HPO4 groups.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220321
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    Ba4[WN4]Cl2: The first nitridotungstate(VI) chloride (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 885-888 
    Details
    ISSN: 0044-2313
    Keywords: Barium tetra nitridotungstate(VI) dichloride ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Ba4[WN4]Cl2: Das erste Nitridowolframat(VI)-chloridDurch Umsetzung von Ba(NH2)2 mit W in einer KCl-Schmelze bei 850°C unter strömendem Stickstoff wurden transparente gelbe Kristalle von Ba4[WN4]Cl2 gezüchtet. Die Verbindung kristallisiert monoklin in P21/m und Z = 2 mit den Zellparametern a = 8,447(4) Å, b = 6,143(2) Å, c = 10,727(6) Å und β = 99,04(4)°. Die Kristallstruktur enthält isolierte Ionen [WN4]6- und Cl-. Es ist das erste bisher beschriebene Nitridowolframat(VI)-chlorid.
    Notes: Transparent yellow crystals of Ba4[WN4]Cl2 were grown at 850°C by the reaction of Ba(NH2)2 with W in a KCl melt under flowing nitrogen. The compound crystallizes monoclinic in P21/m and Z = 2 with the cell parameters a = 8.447(4) Å, b = 6.143(2) Å, c = 10.727(6) Å and β = 99.04(4)°. The crystal structure contains isolated anions [WN4]6- and Cl-. It is the first nitridotungstate(VI) chloride reported so far.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220523
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    Cs5[Na{W4N10}]: The first framework nitridotungstate(VI)Professor Wolfgang Jeitschko zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 881-884 
    Details
    ISSN: 0044-2313
    Keywords: Penta caesium sodium nitrido tetra tungstate(VI) ; synthesis ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Cs5[Na{W4N10}]: Das erste Nitridowolframat(VI) mit GerüststrukturCs5[Na{W4N10}] wurde aus einem Gemenge von NaNH2, CsNH2 und Wolframpulver (Molverhältnis 1 : 10 : 4) bei 700°C in Autoklaven dargestellt. Nach beendeter Reaktion ist das Nitrid in einer Alkalimetallmatrix eingebettet. Dunkelrote Kristalle werden durch Auswaschen des Alkalimetalls mit flüssigem Ammoniak bei Raumtemperatur isoliert. Die Struktur von Cs5[Na{W4N10}] wurde über Röntgeneinkristalldaten bestimmt: I41 (Nr. 80), Z = 4, a = 13,926(3) Å, c = 8,723(3) Å, Z(Fo2) ≥ 3σ(Fo2) = 1535, Z(Variable) = 63, R/Rw = 0,040/0,052.An feuchter Luft hydrolysiert die Verbindung schnell zu Oxowolframat und Ammoniak. Sie enthält ein Tetraedergerüst ∞3[WNN3/21.5-]. Natrium ist von vier terminalen Stickstoffliganden umgeben. Einschließlich des Natriums ergibt sich eine Anordnung vom β-Cristobalittyp ∞3[Na{W4N10}5-]. Dieses enthält Caesium in allen Lücken, sogenannten Friauf-Polyedern, die durch zwölf Stickstoffliganden gebildet werden.
    Notes: Cs5[Na{W4N10}] was prepared from a mixture of NaNH2, CsNH2 and tungsten powder (molar ration 1 : 10 : 4) at 700°C in autoclaves. After the reaction is finished the nitride is embedded in an alkali metal matrix. Dark red crystals were isolated by washing out the alkali metal with liquid ammonia at room temperature. The structure of Cs5[Na{W4N10}] was solved by X-ray single crystal data: I41 (No. 80), Z = 4, a = 13.926(3) Å, c = 8.723(3) Å, Z(Fo2) ≥ 3σ(Fo2) = 1535, Z(Variables) = 63, R/Rw = 0.040/0.052.The compound is highly sensitive against moisture giving oxotungstates and ammonia. It contains a framework of tetrahedra ∞3[WNN3/21.5-]. Sodium shares four terminal nitrogen ligands. Including sodium a distorted, β-cristobalite type arrangement ∞3[Na{W4N10}5-] results. It contains caesium in all interstices formed by twelve nitrogen ligands in so-called Friauf polyhedra.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220522
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  • 95
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    Darstellung und Eigenschaften von Diphthalocyaninaten des Bismuts, [Bi(Pc)2]k (k = 1-, 0, 1+); Kristallstruktur von gemischtvalentem [Bi(Pc)2] · CH2Cl2 (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 873-880 
    Details
    ISSN: 0044-2313
    Keywords: Diphthalocyaninates ; bismuth(III) compounds ; crystal structure ; electrochemistry ; optical spectra ; vibrational spectra ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Synthesis and Properties of Diphthalocyaninates of Bismuth, [Bi(Pc)2]k (k = 1-, 0, 1+); Crystal Structure of mixed-valent [Bi(Pc)2] · CH2Cl2Blue di(phthalocyaninato(2-))bismuthate(III), [Bi(Pc2-)2]-, is obtained by the reaction of BiO(NO3) with molten 1,2-dicyanobenzene in the presence of potassium methylate and isolated as tetra-n-butylammonium (nBu4N)+ and bis(triphenylphosphine)iminium (PNP)+ salt. Green mixed-valent [Bi(Pc)2] · CH2Cl2 is prepared by anodic oxidation of [Bi(Pc2-)2]-. It crystallizes in the orthorhombic γ modification (Pnma; a = 28.176(5), b = 22.913(3), c = 7.925(1) Å, Z = 4). The BiIII ion is eightfold coordinated by the Niso atoms of the slightly distorted Pc ligands in a square antiprismatic manner. The average Bi—Niso bond distance is 2.467 Å. The complex is paramagnetic (μeff = 1.84 μB). Oxidation of [Bi(Pc2-)2]- with bromine yields purple, diamagnetic [Bi(Pc-)2]Brx (1.5 ≤ x ≤ 2.5). The redox properties are investigated electrochemically. UV-Vis-NIR, MIR/FIR and resonance Raman spectra of the new bismuth(III) complexes are discussed and compared with those of diphthalocyaninates of the lanthanides.
    Notes: Blaues Di(phthalocyaninato(2-))bismutat(III), [Bi(Pc2-)2]-, wird aus BiO(NO3) mit geschmolzenem Phthalodinitril bei Anwesenheit von Kaliummethylat dargestellt und als Tetra-n-butylammonium(nBu4N)+ - und Bis(triphenylphosphin)-iminium(PNP)+-Salz isoliert. Grünes gemischtvalentes [Bi(Pc)2] · CH2Cl2 wird durch anodische Oxydation von [Bi(Pc2-)2]- synthetisiert. Dieses kristallisiert in der orthorhombischen γ-Modifikation (Pnma; a = 28,176(5) Å, b = 22,913(3) Å, c = 7,925(1) Å, Z = 4). Das BiIII-Ion ist von den acht Stickstoff-Atomen der Isoindol-Einheiten (Niso) der beiden wenig verzerrten Pc-Liganden quadratisch-antiprismatisch koordiniert. Der mittlere Bi—Niso-Abstand beträgt 2,467 Å. Die Verbindung ist paramagnetisch (μeff = 1,84 μB). Mit Brom reagiert [Bi(Pc2-)2]- zu rot-violettem, diamagnetischem [Bi(Pc-)2]Brx (1,5 ≤ x ≤ 2,5). Das Redox-Verhalten wird elektrochemisch untersucht. Die UV-Vis-NIR-, FIR/MIR- und Resonanz-Raman-Spektren der drei neuen Bismut-Komplexe werden diskutiert und mit denen der Diphthalocyaninate der Lanthanide verglichen.
    Additional Material: 6 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220521
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    Zur Kenntnis von Na4Br(NH2)3: Ein Amidbromid im System NaNH2/NaBr (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 895-897 
    Details
    ISSN: 0044-2313
    Keywords: Sodium triamide bromide ; synthesis ; single-crystals ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Na4Br(NH2)3: An Amide Bromide in the System NaNH2/NaBrThe pseudobinary system NaNH2/NaBr was investigated by X-ray methods. The crystal structure of Na4Br(NH2)3 was solved by single crystal data: Pnnm, Z = 4, a = 6.579(2) Å, b = 12.755(4) Å, c = 8.776(2) Å Z(Fo) with (Fo)2 ≥ 3σ = (Fo)2 = 503, Z(parameter) = 39, R/Rw = 0.082/0.106.It is a new type of structure, built up by a three-dimensional network of ∞3[Na4(NH2)3+] containing the bromide ions.
    Notes: Das pseudobinäre System NaNH2/NaBr wurde röntgenographisch untersucht und die Struktur von Na4Br(NH2)3 über Einkristalldaten aufgeklärt: Pnnm, Z = 4, a = 6,579(2) Å, b = 12,755(4) Å, c = 8,776(2) Å, Z(Fo) mit (Fo)2 ≥ 3σ(Fo)2 = 503, Z(Parameter) = 39, R/Rw = 0,082/0,106.Es liegt ein eigener Strukturtyp vor, der aus einem dreidimensionalen Netzwerk von ∞3[Na4(NH2)3+] aufgebaut ist, das Br- enthält.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220525
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    Y2AlGe3 - eine supraleitende metallische Zintl-VerbindungProfessor Herbert Jacobs zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 589-592 
    Details
    ISSN: 0044-2313
    Keywords: ternary aluminium germanides ; yttrium ; rare earth ; crystal structure ; band calculations ; electron localization ; superconductivity ; zintl-compounds ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Y2AlGe3 - a Superconductive Metallic Zintl CompoundY2AlGe3 was prepared by heating the elements (950°C) and investigated by means of single-crystal X-ray methods. The compound crystallizes in a new structure (Pnma; a = 6.785(1) Å, b = 4.189(1) Å, c = 17.676(2) Å; Z = 4) with a three-dimensional framework of Al and Ge atoms and with Y in the cavities. The Al atoms are surrounded tetrahedrally by Ge atoms, which are arranged in the form of planar (Ge2-)∞ chains and isolated from each other respectively. Although Y2AlGe3 is a metallic conductor and no valence compound, it achieves the structural requirements of Zintl's concept. This picture is supported by electrondensity and ELF calculations, which reveals covalent Al—Ge and Ge—Ge bondings, therefore Y2AlGe3 is interpreted as a metallic Zintl-Compound, down-playing the metallic propertys. Y2AlGe3 becomes superconductively at 4.5 K. Isotypic compounds are found for Ln2AlGe3 with Ln = Dy, Ho, Er, and Tm (For lattice constants see “Inhaltsübersicht”).
    Notes: Y2AlGe3 wurde durch Erhitzen der Elemente auf 950°C dargestellt und röntgenographisch mit Einkristallmethoden untersucht. Die Verbindung kristallisiert in einer neuen Struktur (Pnma; a = 6,785(1) Å, b = 4,189(1) Å, c = 17,676(2) Å; Z = 4) mit einem dreidimensionalen Gerüst aus Al- und Ge-Atomen, in dessen Lücken sich die Y-Atome befinden. Al ist tetraedrisch von Ge-Atomen umgeben, die ihrerseits ebene (Ge2-)∞-Ketten bilden bzw. voneinander isoliert vorliegen. Trotz nicht valenzmäßiger Zusammensetzung gemäß Y3+ Y3+ Al3+ (Ge2)4- Ge4- und metallischer Leitfähigkeit weist Y2AlGe3 die Strukturmerkmale einer Zintl-Verbindung auf. Diese Interpretation wird gestützt durch Berechnungen der Elektronendichte und Elektronenlokalisierungsfunktion (ELF), die kovalente Ge—Ge- und Al—Ge-Bindungen zeigen. Die Verbindung wird demnach als metallische Zintl-Verbindung angesehen. Y2AlGe3 wird bei 4,5 K supraleitend. Isotyp kristallisieren die Verbindungen Ln2AlGe3 (Ln = Dy—Tm) mit den Gitterkonstanten: Dy2AlGe3: a = 6,785(3) Å, b = 4,171(1) Å, c = 17,665(7) Å Ho2AlGe3: a = 6,753(2) Å, b = 4,158(1) Å, c = 17,580(4) Å Er2AlGe3: a = 6,732(1) Å, b = 4,147(3) Å, c = 17,517(3) Å Tm2AlGe3: a = 6,706(3) Å, b = 4,061(5) Å, c = 17,550(9) Å.
    Additional Material: 3 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220402
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    Kristallstruktur von CF3TeTeCF3 - Synthese, Charakterisierung und Eigenschaften von CF3TeIProfessor Herbert Jacobs zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 617-621 
    Details
    ISSN: 0044-2313
    Keywords: Trifluoromethyl tellurium compounds ; crystal structure ; NMR spectra ; metathesis reactions ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Crystal Structure of CF3TeTeCF3. Synthesis, Characterization, and Properties of CF3TeITe2(CF3)2 crystallizes in the monoclinic space group P21/a with four formular units in the unit cell. The lattice constants are a = 10.13(1) Å, b = 11.489(7) Å, c = 6.822(8) Å and β = 101.20(8)°. CF3TeI is prepared by a quantitative reaction of Te2(CF3)2 with equimolar amounts of iodine. This compound is very instable, no isolation is possible. NMR spectra have been registrated. From metathesis reactions CF3TeX (X = C≡CC6H5, t-C4H9, SCN, SC6F5) are prepared.
    Notes: Te2(CF3)2 kristallisiert in der monoklinen Raumgruppe P21/a mit vier Formeleinheiten in der Elementarzelle. Die Gitterkonstanten betragen a = 10,13(1) Å, b = 11,489(7) Å, c = 6,822(8) Å und β = 101,20(8)°. Bei der Umsetzung von Te2(CF3)2 mit der äquimolaren Menge Iod entsteht CF3TeI in quantitativer Ausbeute, eine Isolierung gelingt nicht. Die NMR-Spektren zeigen eine starke Lösungsmittelabhängigkeit. Durch Metathesereaktionen werden die Verbindungen CF3TeX (X = C≡CC6H5, t-C4H9, SCN, SC6F5) synthetisiert.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19966220407
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    Darstellung und Kristallstruktur von Rb2Ni3Se4Professor Herbert Jacobs zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 627-629 
    Details
    ISSN: 0044-2313
    Keywords: Ternary metal selenides ; crystal structure ; MAPLE ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and Crystal Structure of Rb2Ni3Se4The compound Rb2Ni3Se4 was synthesized by heating a mixture of rubidium carbonate, nickel and selenium at 850°C in an atmosphere of hydrogen. The compound has a golden lustre and crystallizes with the K2Pd3S4-type structure; a = 10.555(3) Å, b = 27.588(6) Å, c = 6.031(6) Å, Z = 8, Fddd (No. 70).The structure can be described as a stacking of layers of the composition Rb2Ni3Se4 with a stacking sequence abcd. The electrostatic part of lattice energy (MAPLE) will be discussed for compounds of the compositions A2M3X4 (A K, Rb, Cs; M Ni, Pd, Pt and X S, Se).
    Notes: Die Darstellung von Rb2Ni3Se4 gelang durch Umsetzung von Rubidiumcarbonat, Nickel und Selen in einem Wasserstoffstrom bei 850°C. Die goldfarbig glänzende Verbindung kristallisiert im K2Pd3S4-Typ; a = 10,555(3) Å, b = 27,588(6) Å, c = 6,031(6) Å, Z = 8, Fddd (Nr. 70).Die Struktur läßt sich als Stapelung von Schichten der Zusammensetzung Rb2Ni3Se4 mit der Stapelfolge abcd beschreiben. Der elektrostatische Anteil der Gitterenergie (MAPLE) wird für Verbindungen des Typs A2M3X4 (mit A K, Rb, Cs; M Ni, Pd, Pt und X S, Se) diskutiert.
    Additional Material: 2 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220409
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    Verbindungen in den Systemen Kalium(Rubidium)/Gold/Antimon: K3Au3Sb2, Rb3Au3Sb2 und K1,74Rb0,26RbAu3Sb2Professor Herbert Jacobs zum 60. Geburtstag gewidmet (1996)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 622 (1996), S. 635-639 
    Details
    ISSN: 0044-2313
    Keywords: Alkali metal gold antimon ; synthesis ; single-crystals ; crystal structure ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Compounds in the Systems Potassium(Rubidium)/Gold/Antimony: K3Au3Sb2, Rb3Au3Sb2, and K1,74Rb0,26RbAu3Sb2Brittle, silver coloured single crystals of K3Au3Sb2, Rb3Au3Sb2 and K1,74Rb0,26RbAu3Sb2 were obtainded by reaction of the alkali metal azides (KN3, RbN3) with gold and antimon powder at 550°C. The structures of the isotypic compounds (R3m, Z = 3) were determined by X-ray single-crystal diffractometer data: K3Au3Sb2, a = 6,198(2) Å, c = 21,520(5) Å, R/Rw (w = 1) = 0,046/0,058, Z(F02) ≥ 3σ(F02) = 175, Z(Var.) = 14; Rb3Au3Sb2, a = 6,443(3), c = 21,69(2), R/Rw (w = 1) = 0,059/0,082, Z(F02) ≥ 3σ(F02) = 258, Z(Var.) = 14; K1,74Rb0,26RbAu3Sb2, a = 6,288(2) Å, c = 21,617(5) Å, R/Rw (w = 1) = 0,049/0,069, Z(F02) ≥ 3σ(F02) = 390, Z(Var) = 14. The compounds crystallize with the K3Cu3P2-structure type. The Au—Sb partial structures consist of ∞2[AuSb2/3] layers with linear Sb—Au—Sb dumb-bells and SbAu3 pyramids. The layers are separated by two crystallographically independent alkali metal atoms along [001].
    Notes: Spröde, silberfarbene Einkristalle von K3Au3Sb2, Rb3Au3Sb2 und K1,74Rb0,26RbAu3Sb2 wurden durch Reaktion der Alkalimetallazide (KN3, RbN3) mit Gold- und Antimonpulver bei 550°C erhalten. Die Strukturen der isotypen Verbindungen (R3m, Z = 3) wurden aus Einkristall-Röntgen-Diffraktometerdaten bestimmt: K3Au3Sb2, a = 6,198(2) Å, c = 21,520(5) Å, R/Rw (w = 1) = 0,046/0,058, Z(F02) ≥ 3σ(F02) = 175, Z(Var.) = 14; Rb3Au3Sb2, a = 6,443(3), c = 21,69(2), R/Rw (w = 1) = 0,059/0,082, Z(F02) ≥ 3σ(F02) = 258, Z(Var.) = 14; K1,74Rb0,26RbAu3Sb2, a = 6,288(2) Å, c = 21,617(5) Å, R/Rw (w = 1) = 0,049/0,069, Z(F02) ≥ 3σ(F02) = 390, Z(Var) = 14. Die Verbindungen kristallisieren im K3Cu3P2-Typ. Die Au—Sb-Teilstruktur besteht aus ∞2[AuSb2/3]-Schichten mit linearen Sb—Au—Sb-Hanteln und SbAu3-Pyramiden. Die Schichten werden längs [001] durch zwei kristallographisch unterschiedliche Alkalimetallatome separiert.
    Additional Material: 4 Ill.
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    URL: http://dx.doi.org/10.1002/zaac.19966220411
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