Space-group determination from powder diffraction data: a probabilistic approach

書誌事項

公開日
2004-11-11
権利情報
  • http://journals.iucr.org/services/copyrightpolicy.html
  • http://journals.iucr.org/services/copyrightpolicy.html#TDM
DOI
  • 10.1107/s0021889804023982
公開者
International Union of Crystallography (IUCr)

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説明

<jats:p>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<jats:italic>EXPO2004</jats:italic>[Altomare, Caliandro, Camalli, Cuocci, Giacovazzo, Moliterni & Rizzi (2004).<jats:italic>J. Appl. Cryst.</jats:italic><jats:bold>37</jats:bold>, 1025–1028] and has been successfully tested using a large set of experimental data.</jats:p>

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