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Structure determination from powder diffraction data

David, W.I.F. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673

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To link to this article DOI: 10.1107/S0108767307064252

Abstract/Summary

Advances made over the past decade in structure determination from powder diffraction data are reviewed with particular emphasis on algorithmic developments and the successes and limitations of the technique. While global optimization methods have been successful in the solution of molecular crystal structures, new methods are required to make the solution of inorganic crystal structures more routine. The use of complementary techniques such as NMR to assist structure solution is discussed and the potential for the combined use of X-ray and neutron diffraction data for structure verification is explored. Structures that have proved difficult to solve from powder diffraction data are reviewed and the limitations of structure determination from powder diffraction data are discussed. Furthermore, the prospects of solving small protein crystal structures over the next decade are assessed.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy
ID Code:13773
Uncontrolled Keywords:CRYSTAL-STRUCTURE DETERMINATION, INITIO STRUCTURE DETERMINATION, SPACE-GROUP DETERMINATION, MONTE-CARLO METHODS, GENETIC ALGORITHM, MONOUNSATURATED TRIACYLGLYCEROLS, PROBABILISTIC APPROACH, MAGNESIUM BOROHYDRIDE, GLOBAL-OPTIMIZATION, MAXIMUM-LIKELIHOOD

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