Experimental powder diffraction diagrams, once indexed and decomposed into single diffraction intensities, can be submitted to statistical analysis for the determination of space-group symmetry. A new algorithm is illustrated, which is able to provide, on a quantitative basis, a probability value for each extinction symbol compatible with the previously established lattice symmetry. The algorithm has been implemented in EXPO2004 Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 1025–1028 and has been successfully tested using a large set of experimental data.
%0 Journal Article
%1 Altomare2004
%A Altomare, A.
%A Caliandro, R.
%A Camalli, M.
%A Cuocci, C.
%A Silva, I. Da
%A Giacovazzo, C.
%A Moliterni, A. G. G.
%A Spagna, R.
%A IUCr,
%D 2004
%I International Union of Crystallography
%J Journal of Applied Crystallography
%K powder-diffraction probabilistic-approach space-group-determination
%N 6
%P 957--966
%R 10.1107/s0021889804023982
%T Space-group determination from powder diffraction data: a probabilistic approach
%U http://dx.doi.org/10.1107/s0021889804023982
%V 37
%X Experimental powder diffraction diagrams, once indexed and decomposed into single diffraction intensities, can be submitted to statistical analysis for the determination of space-group symmetry. A new algorithm is illustrated, which is able to provide, on a quantitative basis, a probability value for each extinction symbol compatible with the previously established lattice symmetry. The algorithm has been implemented in EXPO2004 Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004). J. Appl. Cryst. 37, 1025–1028 and has been successfully tested using a large set of experimental data.
@article{Altomare2004,
abstract = {{Experimental powder diffraction diagrams, once indexed and decomposed into single diffraction intensities, can be submitted to statistical analysis for the determination of space-group symmetry. A new algorithm is illustrated, which is able to provide, on a quantitative basis, a probability value for each extinction symbol compatible with the previously established lattice symmetry. The algorithm has been implemented in EXPO2004 [Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni \& Rizzi (2004). J. Appl. Cryst. 37, 1025–1028] and has been successfully tested using a large set of experimental data.}},
added-at = {2019-03-11T21:00:05.000+0100},
author = {Altomare, A. and Caliandro, R. and Camalli, M. and Cuocci, C. and Silva, I. Da and Giacovazzo, C. and Moliterni, A. G. G. and Spagna, R. and IUCr},
biburl = {https://www.bibsonomy.org/bibtex/2b48f0178b8c052c586e78c1e2b6e3741/fairybasslet},
citeulike-article-id = {2314},
citeulike-linkout-0 = {http://dx.doi.org/10.1107/s0021889804023982},
citeulike-linkout-1 = {http://scripts.iucr.org/cgi-bin/paper?S0021889804023982},
day = 01,
doi = {10.1107/s0021889804023982},
interhash = {3d80b4a52309f001be1610699e96f54a},
intrahash = {b48f0178b8c052c586e78c1e2b6e3741},
issn = {0021-8898},
journal = {Journal of Applied Crystallography},
keywords = {powder-diffraction probabilistic-approach space-group-determination},
month = dec,
number = 6,
pages = {957--966},
posted-at = {2018-09-11 13:01:05},
priority = {2},
publisher = {International Union of Crystallography},
timestamp = {2019-03-11T21:06:37.000+0100},
title = {{Space-group determination from powder diffraction data: a probabilistic approach}},
url = {http://dx.doi.org/10.1107/s0021889804023982},
volume = 37,
year = 2004
}