International Tables for Crystallography
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Structure validation 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
Calcium tartrate tetrahydrate, file kadu937.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup1.txt
GSAS instrument parameter file (d8v3.prm). DOI: 10.1107/97809553602060000964/Hach4o9sup2.txt
Calcium tartrate tetrahydrate, file kadu1536.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup3.txt
GSAS instrument parameter file (iitd26.prm). DOI: 10.1107/97809553602060000964/Hach4o9sup4.txt
(Ba1.25Sr0.75)TiO4, file ba2180.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup5.txt
GSAS instrument parameter file (id100602.prm). DOI: 10.1107/97809553602060000964/Hach4o9sup6.txt
(Ba1.5Sr0.5)TiO4, file wong224.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup7.txt
GSAS instrument parameter file (padv.prm). DOI: 10.1107/97809553602060000964/Hach4o9sup8.txt
Guaifenesin, file guaifenesin.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup9.txt
GSAS instrument parameter file (id101003.prm). DOI: 10.1107/97809553602060000964/Hach4o9sup10.txt
Deposit from a linear alpha-olefins plant, file bagh09.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup11.txt
Mullite, file kadu1286.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup12.txt
Mullite, file kadu1328.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup13.txt
Ba5Zn4Er8O12, file icdd124.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup14.txt
Al4H2(SO4)7(H2O)24, file pak03.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup15.txt
Corrosion deposit, file simp08.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup16.txt
Calcium salt of trimellitic acid, file barn133.gsas (GSAS format data file). DOI: 10.1107/97809553602060000964/Hach4o9sup17.txt
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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.