International Tables for Crystallography

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Data reduction to |Fhkl| values
A. Le Bail. International Tables for Crystallography (2019). Vol. H, ch. 3.5, pp. 282-287  [ doi:10.1107/97809553602060000950 ]

Abstract

Methods for the fast extraction of all the peak intensities from a complete powder-diffraction pattern are discussed. The story of the modern whole-powder-pattern decomposition methods (the so-called Pawley and Le Bail methods) is provided together with a list of their main application areas. The conclusion is that the elaboration of these methods represented an essential step towards the possibility to solve more easily, if not routinely, a crystal structure from the diffraction pattern of a powder sample, i.e. from one-dimensional data instead of single-crystal three-dimensional data.


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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.