Recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data

Harris, Kenneth David Maclean ORCID: https://orcid.org/0000-0001-7855-8598, Johnston, R. L., Turner, G. W., Tedesco, E., Cheung, E. Y. and Kariuki, Benson ORCID: https://orcid.org/0000-0002-8658-3897 2002. Recent advances in the opportunities for solving molecular crystal structures directly from powder diffraction data. Molecular Crystals and Liquid Crystals 389 (1) , pp. 123-129. 10.1080/713738904

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Abstract

For those solids that can be prepared only as microcrystalline powders, and are not suitable for investigation by single crystal diffraction methods, it is necessary to carry out structure determination using powder diffraction data. Here we highlight recent developments in the opportunities for solving molecular crystal structures 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. Recent fundamental developments are described, and the application of the method is illustrated by the structure determination of two oligopeptide materials.

Item Type:	Article
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Taylor & Francis
Last Modified:	24 Oct 2022 11:10
URI:	https://orca.cardiff.ac.uk/id/eprint/47198

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