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.

Author(s):Fernandes, P., Shankland, K., David, W.I.F., Markvardsen, A.J., Florence, A.J. ORCID logoORCID: https://orcid.org/0000-0002-9706-8364, Shankland, N. and Leech, C.K.
Item type:Article
ID code:13145
Keywords:differential thermal expansion, powder diffraction, direct methods, pawley refinement, Therapeutics. Pharmacology, Pharmacy and materia medica, Microbiology, Biochemistry, Genetics and Molecular Biology(all)
Subjects:Medicine > Therapeutics. Pharmacology
Medicine > Pharmacy and materia medica
Science > Microbiology
Department:Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences > Pharmaceutical Sciences
Depositing user: Ms Ann Barker-Myles
Date deposited:05 Oct 2009 13:06
Last modified:22 Jan 2020 22:59
URI:https://strathprints.strath.ac.uk/id/eprint/13145
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