International Tables for Crystallography

Access to online content requires a licence


You have followed a link to material from the 2012 edition of International Tables for Crystallography Volume F. If you would like to update your licence to include this material please contact support@iucr.org. If you have a licence for the 2006 edition of this volume please follow the link below to access material from it:

International Tables for Crystallography (2006). Vol. F, Section 11.5.3
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 ]

Abstract

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.


Access, prices and ordering

International Tables for Crystallography is available online as a full set of volumes through Wiley.

set

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

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.