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

P. Fernandes, K. Shankland, W.I.F. David, A.J. Markvardsen, A.J. Florence, N. Shankland, C.K. Leech

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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.
Original languageEnglish
Pages (from-to)1089-1094
Number of pages5
JournalJournal of Applied Crystallography
Volume41
Issue number6
DOIs
Publication statusPublished - 2008

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Keywords

  • differential thermal expansion
  • powder diffraction
  • direct methods
  • pawley refinement

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