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.
- differential thermal expansion
- powder diffraction
- direct methods
- pawley refinement
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