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

Autor:	Charlotte K. Leech, Alastair J. Florence, Anders J. Markvardsen, Norman Shankland, Philippe Fernandes, Kenneth Shankland, William I. F. David
Rok vydání:	2008
Předmět:	Data set Reflection (mathematics) Chemistry Direct methods Range (statistics) Mineralogy Crystal structure General Biochemistry Genetics and Molecular Biology Intensity (heat transfer) Thermal expansion Powder diffraction Computational physics
Zdroj:	Journal of Applied Crystallography. 41:1089-1094
ISSN:	0021-8898
DOI:	10.1107/s0021889808030872
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a8aa2d8bd3b46c1dbb22f81f3f30075d https://doi.org/10.1107/s0021889808030872 Zobrazit plný text záznamu Plný text