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 language | English |
|---|---|
| Pages (from-to) | 1089-1094 |
| Number of pages | 5 |
| Journal | Journal of Applied Crystallography |
| Volume | 41 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2008 |
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Keywords
- differential thermal expansion
- powder diffraction
- direct methods
- pawley refinement
Cite this
Fernandes, P., Shankland, K., David, W. I. F., Markvardsen, A. J., Florence, A. J., Shankland, N., & Leech, C. K. (2008). A differential thermal expansion approach to crystal structure determination from powder diffraction data. Journal of Applied Crystallography, 41(6), 1089-1094. https://doi.org/10.1107/S0021889808030872