Journal of Applied Crystallography

Volume 41, Part 6 (December 2008)

research papers

J. Appl. Cryst. (2008). 41, 1089-1094 [ doi:10.1107/S0021889808030872 ]

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 and C. K. Leech

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.

Keywords: differential thermal expansion; powder diffraction; direct methods; Pawley refinement.


	Text file (918.0 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup7.txt ] DASH xye file for chlorothiazide at 90 K

	Text file (918.0 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup8.txt ] DASH xye file for chlorothiazide at 120 K

	Text file (918.0 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup9.txt ] DASH xye file for chlorothiazide at 150 K

	Text file (918.0 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup10.txt ] DASH xye file for chlorothiazide at 180 K

	Text file (918.0 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup11.txt ] DASH xye file for chlorothiazide at 210 K

	Text file (4.4 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup12.txt ] SHELX res file for chlorothiazide at 90 K

	Text file (4.4 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup13.txt ] SHELX res file for chlorothiazide at 120 K

	Text file (4.4 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup14.txt ] SHELX res file for chlorothiazide at 150 K

	Text file (4.4 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup15.txt ] SHELX res file for chlorothiazide at 180 K

	Text file (4.4 kbytes) [ doi:10.1107/S0021889808030872/hx5075sup16.txt ] SHELX res file for chlorothiazide at 210 K

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