International Tables for Crystallography

Z. Otwinowski and W. Minor. International Tables for Crystallography (2006). Vol. F, ch. 11.4, pp. 226-235  [ doi:10.1107/97809553602060000677 ]


This chapter uses the HKL package coordinate system to describe data algorithms and analysis. Data analysis makes specific assumptions which the collected data must, or at least should, satisfy. The description of data analysis and algorithms given here makes frequent references to the assumptions about the data and offers guidelines on how to make the experiment fulfil these assumptions. Topics covered include: diffraction from a perfect crystal lattice; autoindexing; coordinate systems; experimental assumptions; prediction of the diffraction pattern; detector diagnostics; multiplicative corrections (scaling); global refinement or post refinement; and graphical command centres.

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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.