Harris, K. D. M., Johnston, R. L., Cheung, E. Y., Turner, G. W., Habershon, Scott, Albesa-Jove, D., Tedesco, E. and Kariuki, B. M.. (2002) Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts. CrystEngComm, Vol. 63 . pp. 356-367. ISSN 1466-8033

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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 R-wp 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:	Journal Article
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	CrystEngComm
Publisher:	Royal Society of Chemistry
ISSN:	1466-8033
Date:	July 2002
Volume:	Vol. 63
Page Range:	pp. 356-367
Identification Number:	10.1039/B202832H
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/50636

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