Issue 63, 2002

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

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.

Article information

Article type
Paper
Submitted
20 mar 2002
Accepted
09 mai 2002
First published
18 jul 2002

CrystEngComm, 2002,4, 356-367

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

K. D. M. Harris, R. L. Johnston, E. Y. Cheung, G. W. Turner, S. Habershon, D. Albesa-Jové, E. Tedesco and B. M. Kariuki, CrystEngComm, 2002, 4, 356 DOI: 10.1039/B202832H

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