Abstract
A new fullerene-containing van der Waals-compound, C60S16, has been synthesized and its crystal structure determined from single-crystal X-ray diffraction data collected at room temperature. The compound is monoclinic, space group C 2/c with a=20.867(4) Å, b=21.062(4) Å, c=10.508(2) Å, β=111.25(7)° and four formula units per cell. The C60 molecules form a three-dimensional framework with one-dimensional channels along c which contain crown-shaped S8 rings. The structure has been determined by direct methods and has been refined to atomic resolution on the C60 molecule. The two independent C-C bond distances, averaged under the idealized point symmetry of the “free” C60 molecule, amount to 1.340(8) Å and 1.448(8) Å, corresponding to a “bond alternation” as large as 0.108(8) Å. The bond lengths are compared with the results of theoretical calculations of the molecular structure of C60 as well as with bond lengths from various experimental sources.
Similar content being viewed by others
References
H.W. Kroto, J.R. Heath, S.C. O'Brien, R.F. Curl, R.E. Smalley: Nature 318, 162 (1985)
W. Krätschmer, L.D. Lamb, K. Festiropolous, D.R. Huffmann: Chem. Phys. Lett. 170, 107 (1990); Nature 347, 354 (1990)
A.F. Hebard, M.J. Rosseinsky, D.W. Murphy, S.J. Duclos, K.B. Lyons, B. Miller, J.M. Rosamilia, R.M. Fleming, A.R. Kortan, S.H. Glarum, A.V. Makhija, A.J. Muller, R.H. Eick, S.M. Zahurak, R. Tycko, G. Dabbagh, F.A. Thiel: Nature 350, 600 (1991)
P.M. Allemand, K.C. Khemani, A. Kocj, F. Wudl, K. Holczer, S. Donovan, G. Gruner, J.D. Thompson: Science 253, 301 (1991)
G. Roth, P. Adelmann: J. Phys. I (France) 2, 1541 (1992)
R.M. Fleming, T. Siegrist, P.M. March, B. Hessen, A.R. Kortan, D.W. Murphy, R.C. Haddon, R. Tycko, G. Dabbagh, A.M. Mujsce, M.L. Kaplan, S.M. Zajurak: In: Clusters and Cluster-Assembled Materials, ed. by R.S. Averbach. Mater. Res. Soc. Symp. Proc. 206, 691 (1991)
S. Liu, Y.J. Lu, M.M. Kappes, J.A. Ibers: Science 254, 408 (1991)
W.I.F. David, R.M. Ibberson, J.C. Matthewman, K. Prassides, T.J.S. Dennis, J.P. Hare, H.W. Kroto, R. Taylor, D.R.M. Walton: Nature 353, 147 (1991)
J.M. Hawkins, A. Meyer, T.A. Lewis, S. Loren, F.J. Hollander: Science 252, 312 (1991)
P.J. Fagan, J.C. Calabrese, B. Malone: Science 252, 1160 (1991)
P.W. Stephens, L. Mihaly, P.L. Lee, R.L. Whetten, S.M. Huang, R. Kaner, F. Deiderich, K. Holczer: Nature 351, 632 (1991)
F.N. Tebbe, R.L. Harlow, D.B. Chase, D.L. Thorn, G.C. Campbell, J.C. Calabrese, N. Herron, R.J. Young, E. Wasserman: Science 256, 822 (1992)
K. Hedberg, L. Hedberg, D.S. Bethune, C.A. Brown, H.C. Dorn, R.D. Johnson, M. de Vries: Science 254, 410 (1991)
F. Li, D. Ramage, J.S. Lannin, J. Conceicao: Phys. Rev. B 44, 13167 (1991)
R. Hu, T. Egami, F. Li, J.S. Lannin: Phys. Rev. B 45, 9517 (1992)
C.S. Yannoni, P.P. Bernier, D.S. Bethune, G. Meyer, J.R. Salem: J. Am. Chem. Soc. 113, 3190 (1991)
R.L. Disch, J.M. Schulman: Chem. Phys. Lett. 125, 465 (1986)
S. Satpathy: Chem. Phys. Lett. 130, 545 (1986)
R.C. Haddon, L.E. Brus, K. Raghavachari: Chem. Phys. Lett. 125, 459 (1986)
H.P. Lüthi, J. Almlöf: Chem. Phys. Lett. 135, 357 (1987)
G.E. Scuseria: Chem. Phys. Lett. 176, 423 (1991)
M. Häser, J. Almlöf, G.E. Scuseria: Chem. Phys. Lett. 181, 497 (1991)
Q.M. Zhang, J.Y. Yi, J. Bernholc: Phys. Rev. Lett. 66, 2633 (1991)
B.P. Feuston, W. Andreoni, M. Parrinello, E. Clementi: Phys. Rev. B 44, 4056 (1991)
J.W. Mintmire, B.I. Dunlap, D.W. Brenner, R.C. Mowrey, C.T. White: Phys. Rev. B 43, 14281 (1991)
K. Raghavachari, C.M. Rohlfing: J. Phys. Chem. 95, 5768 (1991)
M.D. Newton, R.E. Stanton: J. Am. Chem. Soc. 108, 2469 (1986)
G.E. Scuseria: To be published in: Buckminsterfullerenes, ed. by W.E. Billups, M.A. Ciufolini (VCH: New York 1992)
K. Kikuchi, S. Suzuki, K. Saito, H. Shiromaru, I. Ikemoto, Y. Achiba, A.A. Zakhidov, A. Ugawa, K. Imaeda, H. Inokucchi, K. Yakushi: Physica C 185–189, 415 (1991)
B. Morosin, P.P. Newcomer, R.J. Baughman, E.L. Venturini, D. Loy, J.E. Schirber: Physica C 184, 21 (1991)
R.M. Fleming, A.R. Kortan, B. Hessen, T. Siegrist, F.A. Thiel, P. Marsh, R.C. Haddon, R. Tycko, G. Dabbagh, M.L. Kaplan, A.M. Mujsce: Phys. Rev. B 44, 888 (1991)
S. Pekker, G. Faigel, K. Fodor-Csorba, L. Granasy, E. Jakab, M. Tegze: Solid State Commun. 83, 423 (1992)
G. Roth, P. Adelmann, R. Knitter: Submitted (1992)
Program system MULTAN, by P. Main, University of York, England (1980)
Program system SHELX, by G.M. Sheldrick, Göttingen (1976)
International Tables for X-ray Crystallography, Vol. IV, ed. by J.A. Ibers, W.C. Hamilton (Kynoch Press, Birmingham, England 1974) p. 323