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How to determine structures when single crystals cannot be grown: opportunities for structure determination of molecular materials using powder diffraction data

Harris, Kenneth David Maclean and Cheung, Eugene Y. 2004. How to determine structures when single crystals cannot be grown: opportunities for structure determination of molecular materials using powder diffraction data. Chemical Society Reviews 33 (8) , pp. 526-538. 10.1039/b409059b

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Abstract

Many crystalline solids cannot be prepared as single crystals of sufficient size and/or quality for structure determination to be carried out using single crystal X-ray diffraction techniques. In such cases, when only polycrystalline powders of a material are available, it is necessary instead to tackle structure determination using powder X-ray diffraction. This article highlights recent developments in the opportunities for determining crystal structures directly from powder diffraction data, focusing on the case of molecular solids and giving particular attention to the most challenging stage of the structure determination process, namely the structure solution stage. In particular, the direct-space strategy for structure solution is highlighted, as this approach has opened up new opportunities for the structure determination of molecular solids. The article gives an overview of the current state-of-the-art in structure determination of molecular solids from powder diffraction data. Relevant fundamental aspects of the techniques in this field are described, and examples are given to highlight the application of these techniques to determine crystal structures of molecular materials.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 0306-0012
Last Modified: 04 Jun 2017 02:55
URI: http://orca-mwe.cf.ac.uk/id/eprint/13843

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