Advances in space-group determination from powder diffraction data

The space‐group determination process by powder diffraction data is not straightforward. The low accuracy of the reflection intensities may invalidate the calculation of the probability associated to each extinction group that is compatible with the crystal system determined in the indexation step....

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Bibliographic Details
Published in:Journal of applied crystallography 2007-08, Vol.40 (4), p.743-748
Main Authors: Altomare, Angela, Camalli, Mercedes, Cuocci, Corrado, Giacovazzo, Carmelo, Moliterni, Anna Grazia Giuseppina, Rizzi, Rosanna
Format: Article
Language:English
Subjects:
Algorithms
computer programs
Crystallography
Diffraction
powder diffraction
space-group determination
Statistical analysis
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Summary:The space‐group determination process by powder diffraction data is not straightforward. The low accuracy of the reflection intensities may invalidate the calculation of the probability associated to each extinction group that is compatible with the crystal system determined in the indexation step. Here the combination of the z statistics with two new algorithms is reported: the first checks the quality of each 2θ interval in order to omit doubtful z estimates from the calculations; the second creates a list of reflections with peaks that weakly overlap with any other peak, in order to check if any of them violates the extinction rules of the extinction symbol. The new approach has been applied to a large set of test structures and proved to be much more efficient than the procedure based only on the z statistics.
ISSN:1600-5767
0021-8898
1600-5767
DOI:10.1107/S0021889807027501