Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts
- 18 July 2002
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in CrystEngComm
- Vol. 4 (63) , 356-367
- https://doi.org/10.1039/b202832h
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.Keywords
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