International Tables for Crystallography

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Integration, scaling, space-group assignment and post refinement
W. Kabsch. International Tables for Crystallography (2006). Vol. F, ch. 11.3, pp. 218-225  [ doi:10.1107/97809553602060000676 ]

Abstract

The key steps in the processing of diffraction data from single crystals are described. The topics covered include: the modelling of the positions of all the reflections recorded in the images; the integration of diffraction intensities; data correction, scaling and post refinement; and space-group assignment. The principles of the methods are described as they are employed by the program XDS (Section 25.2.9 ).


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.