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Direct methods and the solution of organic structures from powder data
Author(s) -
Altomare Angela,
Camalli Mercedes,
Cuocci Corrado,
Giacovazzo Carmelo,
Moliterni Anna Grazia Giuseppina,
Rizzi Rosanna
Publication year - 2007
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889807006358
Subject(s) - powder diffraction , interpretation (philosophy) , direct methods , crystal structure , diffraction , materials science , electron density , crystallography , chemistry , electron , computer science , physics , optics , quantum mechanics , programming language
The electron density map produced after the application of direct methods to powder diffraction data of organic compounds is usually very approximated: some atoms are missed, other atoms are in false positions, some atoms are imperfectly located and the connectivity is quite low. A new procedure able to recover the complete structure model is described. In this procedure, a better interpretation of the map is combined with geometrical techniques for generating new atomic positions. The application of the new procedure may lead to the recovery of the complete crystal structure.