International Tables for Crystallography

Access to online content requires a licence


Structure validation
J. A. Kaduk. International Tables for Crystallography (2019). Vol. H, ch. 4.9, pp. 489-514  [ doi:10.1107/97809553602060000964 ]

Abstract

There is no single measure of the quality of a Rietveld refinement or the crystal structure resulting from it, so many factors must be considered in the validation of a structure. This chapter summarizes statistical and graphical measures of quality, as well as many aspects of chemical reasonableness. These include comparing the geometry and displacement coefficients to those of known structures, as well as atomic valences calculated by the bond-valence method, charge balance, bulk stoichiometry, lattice matching, hydrogen bonding, intermolecular contacts, and comparison to the results of density-functional theory calculations. Many examples (both organic and inorganic) are provided, with raw powder diffraction data. CheckCIF alerts encountered for structures determined from powder diffraction data are discussed.

Supporting information



















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.