International Tables for Crystallography
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Crystallographic databases and powder diffraction International Tables for Crystallography (2019). Vol. H, ch. 3.7, pp. 304-324 [ doi:10.1107/97809553602060000952 ] Abstract The history and features of the crystallographic databases [the Powder Diffraction File (PDF), the Cambridge Structural Database (CSD), the Inorganic Crystal Structure Database (ICSD), Pearson's Crystal Data (PCD), CRYSTMET, the Protein Data Bank (PDB) and the Crystallography Open Database (COD)] that are useful for powder diffraction are summarized. Examples (with raw diffraction data) of using the database for solving phase-identification problems are provided. |
Supporting information
Water-still deposit, file kadu1389.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup1.txt
Water-still deposit, file kadu1389.raw (Bruker-format binary raw data file). DOI: 10.1107/97809553602060000952/Hach3o7sup2.bin
GSAS instrument parameter file for Bruker D2 (iitd26_0510.prm). DOI: 10.1107/97809553602060000952/Hach3o7sup3.txt
Vanadium phosphate butane-oxidation catalyst, file goed80.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup4.txt
Vanadium phosphate butane-oxidation catalyst, file GOED80.raw (Bruker-format binary raw data file). DOI: 10.1107/97809553602060000952/Hach3o7sup5.bin
GSAS instrument parameter file for Bruker D8 (d8v3.prm). DOI: 10.1107/97809553602060000952/Hach3o7sup6.txt
Valve deposit, file maso04.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup7.txt
Valve deposit, file maso04.rd (Scintag-format binary data file). DOI: 10.1107/97809553602060000952/Hach3o7sup8.bin
GSAS instrument parameter file for Scintag PAD V (padv.prm). DOI: 10.1107/97809553602060000952/Hach3o7sup9.txt
Toledo isocracker precontacting drum deposit, file NALK157.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup10.txt
Toledo isocracker precontacting drum deposit, file NALK157.raw (Scintag-format binary raw data file). DOI: 10.1107/97809553602060000952/Hach3o7sup11.bin
Amoxicillin capsule, file kadu918.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup12.txt
Amoxicillin capsule, file KADU918.raw (Bruker-format binary raw data file). DOI: 10.1107/97809553602060000952/Hach3o7sup13.bin
Amoxicillin capsule, file KADU921.rd (Scintag-format binary raw data file). DOI: 10.1107/97809553602060000952/Hach3o7sup14.bin
Centrum A to Zn, file centrum.gsas (GSAS-format data file). DOI: 10.1107/97809553602060000952/Hach3o7sup15.txt
GSAS instrument parameter file for 32-ID at APS (id320304.prm). DOI: 10.1107/97809553602060000952/Hach3o7sup16.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.