International Tables for Crystallography

The use of partially recorded reflections for post refinement, scaling and averaging X-ray diffraction data
C. G. van Beek, R. Bolotovsky and M. G. Rossmann. International Tables for Crystallography (2012). Vol. F, ch. 11.5, pp. 296-303  [ doi:10.1107/97809553602060000834 ]


Previous methods used for placing diffraction data recorded on a set of image frames onto a common scale have depended on finding scale factors that minimize the difference between scaled, fully recorded reflections. However, frozen crystals usually have mosaic spreads comparable to the oscillation angle, resulting in only very few, if any, fully recorded reflections on any one frame. Two methods are presented for solving this problem. The first depends on summing the components of a reflection on neighbouring frames; the second depends on calculating the degree of partiality (described in the Appendix) of each partial reflection. Problems of reflection selection for scaling and the use of post refinement for accurate determination of unit-cell parameters and crystal setting angles are discussed.

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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The series consists of nine volumes and 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.