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Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts

Harris, Kenneth D. M., Johnston, Roy L., Cheung, Eugene Y., Turner, Giles W., Habershon, Scott, Albesa-Jové, David, Tedesco, Emilio and Kariuki, Benson 2002. Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts. Crystengcomm 4 (63) , pp. 356-367. 10.1039/B202832H

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Abstract

Crystalline solids that can be prepared only as microcrystalline powders are not suitable for structural investigation using single crystal diffraction techniques, and it is necessary instead to carry out structure determination using powder diffraction data. In this paper we highlight recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data, focusing on a direct-space strategy in which a hypersurface based on the powder profile R-factor Rwp is searched using a Genetic Algorithm. Some recent fundamental developments are described, and the application of the method is illustrated by the structure determination of a range of materials, giving particular focus to the opportunities to exploit these techniques within the context of structural rationalization towards crystal engineering strategies.

Item Type: Article
Status: Published
Schools: Chemistry
Computer Science & Informatics
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1466-8033
Last Modified: 04 Jun 2017 08:56
URI: http://orca-mwe.cf.ac.uk/id/eprint/87937

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