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

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Fernandes, P., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W.I.F., Markvardsen, A.J., Florence, A.J., 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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To link to this item DOI: 10.1107/S0021889808030872

Abstract/Summary

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. (C) 2008 International Union of Crystallography Printed in Singapore - all rights reserved

Item Type:Article
Refereed:Yes
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy
ID Code:13747
Uncontrolled Keywords:COLLECTION
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