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Maximum entropy solution of a small centrosymmetric crystal structure (1987)

Gull, S. F. ; Livesey, A. K. ; Sivia, D. S.

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 43 (1987), S. 112-117

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Details

ISSN: 1600-5724

Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Thema: Chemie und Pharmazie , Geologie und Paläontologie , Physik

Notizen: The maximum entropy (MAXENT) method has been used ab initio to solve a previously determined small centrosymmetric crystal structure, bis(acetylacetonato)dichlorotin, C10H14Cl2O4Sn [Miller & Schlemper (1978). Inorg. Chim. Acta, 30, 131-134; Webster & Wood (1981). J. Chem. Res. (M), pp. 0450-0456]. The resulting electron density maps are of a very high quality, comparable or even superior to the conventional maps calculated from the refined phases. The method, therefore, holds good promise for the solution of larger and more difficult structures. The addition of simple chemical and symmetry information about the heavy atoms in the structure greatly improves the reconstruction and shows the capability of MAXENT to solve structures from partial fragments.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1107/S0108767387099781

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