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Automatic processing of rotation diffraction data from crystals of initially unknown symmetry and cell constants (1993)

Kabsch, W.

Copenhagen : International Union of Crystallography (IUCr)

Applied crystallography online 26 (1993), S. 795-800

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Details

ISSN: 1600-5767

Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Thema: Geologie und Paläontologie , Physik

Notizen: An algorithm has been developed for the automatic interpretation of a given set of observed reciprocal-lattice points. It extracts a reduced cell and assigns indices to each reflection by a graph-theoretical implementation of the local indexing method. All possible symmetries of the observed lattice compatible with the metric of the reduced cell are recognized and reported, together with the unit-cell constants and the linear index transformation relating the conventional to the reduced cell. This algorithm has been incorporated into the program XDS [Kabsch (1988). J. Appl. Cryst. 21, 916–924], which is now able to process single-crystal area-detector data without prior knowledge of the symmetry and the unit-cell constants.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1107/S0021889893005588

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