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
Space-group determination from powder diffraction data: a probabilistic approach
Altomare A;Caliandro R;Camalli M;Cuocci C;Giacovazzo C;Spagna R
2004-01-01
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 dataFile in questo prodotto:
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