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Structure Determination from Powder Diffraction Data

W.I.F. David, K. Shankland, L.B. McCusker, and C. Bärlocher


The art of solving a structure from powder diffraction data has developed rapidly over the last ten years to the point where numerous crystal structures, both organic and inorganic, have been solved directly from powder data. However, it is still an art and, in contrast to its single crystal equivalent, is far from routine. The art lies not only in the correct application of a specific experimental technique or computer program, but also in the selection of the optimal path for the problem at hand.

Keywords: crystal structures, powder diffraction, powder diffraction data

Bibliographic Information

Print publication date: 2006 Print ISBN-13: 9780199205530
Published to Oxford Scholarship Online: January 2010 DOI:10.1093/acprof:oso/9780199205530.001.0001


Affiliations are at time of print publication.

W.I.F. David, editor
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot

K. Shankland, editor
ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot

L.B. McCusker, editor
Laboratory of Crystallography, ETH Zurich, Switzerland