Molecular crystal structures from powder X-ray diffraction techniques

Eugene Y. Cheung,* Andrew J. Hanson, Scott Habershon, Fang Guo, and Kenneth D.M. Harris,

School of Chemistry, Cardiff University, PO Box 912, Cardiff CF10 3TB, UK
E-mail: eyc@struct.chem.cf.ac.uk

Keywords: powder X-ray diffraction; structure solution; molecular crystals

With the advances of direct space strategies for structure solution from powder X-ray data [1,2], and in particular the success of the Genetic Algorithm method [3,4], structural problems in a variety of fields are being tackled using information from powder data. Structural problems which have the complexity of more than one molecule in the asymmetric unit present new challenges to powder X-ray diffraction [5], and strategies to improve the probability of success in solving crystal structures are explored. Recent developments in the structure solution of complicated structures using powder diffraction techniques will also be highlighted.[6]

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[2] Harris, K.D.M.; Tremayne, M.; Kariuki, B.M. Angew. Chemie Int. Ed. 2001, 40, 1626.

[3] Harris, K.D.M.; Johnston, R.L.; Kariuki, B.M. Acta Crystallogr. 1998, A54, 632.

[4] Kariuki, B.M.; Serrano-González, H.; Johnston, R.L.; Harris, K.D.M. Chem. Phys. Lett. 1997, 280, 189.

[5] Cheung, E.Y.; Kitchin, S.J.; Harris, K.D.M.; Imai, Y.; Tajima, N.; Kuroda, R. 2003, 125, 14658.

[6] Cheung, E.Y.; Foxman, B.M.; Harris, K.D.M. Crystal Growth and Design. 2003, 3, 705.