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A differential thermal expansion approach to crystal structure determination from powder diffraction data

Fernandes, P. and Shankland, K. and David, W.I.F. and Markvardsen, A.J. and Florence, A.J. and Shankland, N. and Leech, C.K. (2008) A differential thermal expansion approach to crystal structure determination from powder diffraction data. Journal of Applied Crystallography, 41 (6). pp. 1089-1094. ISSN 0021-8898

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Abstract

Differential thermal expansion over the range 90-210 K has been applied successfully to determine the crystal structure of chlorothiazide from synchrotron powder diffraction data using direct methods. Key to the success of the approach is the use of a multi-data-set Pawley refinement to extract a set of reflection intensities that is more 'single-crystal-like' than those extracted from a single data set. The improvement in reflection intensity estimates is quantified by comparison with reference single-crystal intensities.