Unit-cell refinement from powder diffraction scans
Publication type: Journal Article
Publication date: 1981-12-01
scimago Q1
wos Q1
SJR: 1.183
CiteScore: 8.5
Impact factor: 2.8
ISSN: 00218898, 16005767
General Biochemistry, Genetics and Molecular Biology
Abstract
A procedure for the refinement of the crystal unit cell from a powder diffraction scan is presented. In this procedure knowledge of the crystal structure is not required, and at the end of the refinement a list of indexed intensities is produced. This list may well be usable as the starting point for the application of direct methods. The problems of least-squares ill-conditioning due to overlapping reflections are overcome by constraints. An example, using decafluorocyclohexene, C6F10, shows the quality of fit obtained in a case which may even be a false minimum. The method should become more relevant as powder scans of improved resolution become available, through the use of pulsed neutron sources.
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GOST
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PAWLEY G. Unit-cell refinement from powder diffraction scans // Journal of Applied Crystallography. 1981. Vol. 14. No. 6. pp. 357-361.
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PAWLEY G. Unit-cell refinement from powder diffraction scans // Journal of Applied Crystallography. 1981. Vol. 14. No. 6. pp. 357-361.
Cite this
RIS
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TY - JOUR
DO - 10.1107/S0021889881009618
UR - https://doi.org/10.1107/S0021889881009618
TI - Unit-cell refinement from powder diffraction scans
T2 - Journal of Applied Crystallography
AU - PAWLEY, G.S.
PY - 1981
DA - 1981/12/01
PB - International Union of Crystallography (IUCr)
SP - 357-361
IS - 6
VL - 14
SN - 0021-8898
SN - 1600-5767
ER -
Cite this
BibTex (up to 50 authors)
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@article{1981_PAWLEY,
author = {G.S. PAWLEY},
title = {Unit-cell refinement from powder diffraction scans},
journal = {Journal of Applied Crystallography},
year = {1981},
volume = {14},
publisher = {International Union of Crystallography (IUCr)},
month = {dec},
url = {https://doi.org/10.1107/S0021889881009618},
number = {6},
pages = {357--361},
doi = {10.1107/S0021889881009618}
}
Cite this
MLA
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PAWLEY, G.S.. “Unit-cell refinement from powder diffraction scans.” Journal of Applied Crystallography, vol. 14, no. 6, Dec. 1981, pp. 357-361. https://doi.org/10.1107/S0021889881009618.