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

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 se...

Full description

Saved in:
Bibliographic Details
Published in:Journal of applied crystallography 2008-12, Vol.41 (6), p.1089-1094
Main Authors: Fernandes, P., Shankland, K., David, W. I. F., Markvardsen, A. J., Florence, A. J., Shankland, N., Leech, C. K.
Format: Article
Language:English
Subjects:
Crystal structure
Crystallography
differential thermal expansion
Diffraction
direct methods
Estimating techniques
Pawley refinement
powder diffraction
Thermodynamics
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889808030872