Online Sources for Crystallography Data
- International Tables for Crystallography
"...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. Emphasis is given to symmetry, diffraction methods and techniques of crystal structure determination, and the physical and chemical properties of crystals. Each volume also contains discussions of theory, practical explanations and examples ..."
- American Mineralogist Crystal Structure Database
"...includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasests from other journals."
- Bilbao Crystallographic Server - Includes the Incommensurate Structures Database
- Crystal Data for Halides and Oxides - "A compilation of crystal data for halides and oxides, initially prepared by Marshall Stoneham [Department of Physics and Astronomy, University College, London], and extended by Julien Dhote [Department of Chemistry]."
- Crystal Lattice Structures
- Crystallography Open Database (COD) - Open access crystallography data, ~43,000 entries
- Database of Zeolite Structures
- eCrystals - University of Southampton - "archive for Crystal Structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service. ...fundamental and derived data resulting from a single crystal X-ray structure determination, but excluding the raw images. The results have not been externally refereed, but the information supplied should enable any reader to check the reliability and validity directly "
- Inorganic Crystal Structure Database - demo version only - access a 3592 structure subset of 97376 total
- MINABS Online - abstracts with links to articles
- Mineralogy Database - Over 4,400 individual mineral species descriptions with links and images. Includes crystallography, x-ray powder diffraction, chemical composition, properties, New Dana classification, and Strunz classification.
- Reciprocal Net - "...a distributed database used by research crystallographers to store information about molecular structures." The search button is at the top-right, above the banner
- OTHER databases listed by IUCr
Online Sources for Crystallography Data - Nucleic Acid & Protein
- Biological Macromolecule Crystallization Database (NIST) - "contains crystal data and the crystallization conditions, which have been compiled from literature. The current version of the BMCD includes 5247 crystal entries from macromolecules for which diffraction quality crystals have been obtained. These include proteins, protein:protein complexes, nucleic acid, nucleic acid:nucleic acid complexes, protein:nucleic acid complexes, and viruses."
- Nucleic Acids Database(NDB)- "three-dimensional structural information about nucleic acids"
- Protein Data Bank (PDB)
- Structural Classification of Proteins (SCOP) - "description of the structural and evolutionary relationships between all proteins whose structure is known. ... a broad survey of all known protein folds, detailed information about the close relatives of any particular protein, and a framework for future research and classification."
Software, Other Info
- Books on powder diffraction
- Books with powder diffraction patterns
- Atlas of crystal stereograms (1976)
- Atlas of crystal structure types for intermetallic phases (1991)
- Atlas of models of crystal surfaces (1965)
- Atlas of protein sequence and structure (1965-1978)
- Atlas of steroid structure (1975)
- Crystal data : classification of substances by space groups and their identification from cell dimensions (1954)
- Crystal data, determinative tables (1963 and 1972) - data has been incorporated into ICSD, CSD, and CRYSTMET
- Crystal structures (by Wyckoff)
- Elemental and interplanar spacing index (1989) - "For phase identification by electron or X-ray diffraction"
- International tables for crystallography, 2nd rev. ed.
- International tables for X-ray crystallography
- Kronecker product tables (1979-1980)
- Laue atlas : plotted Laue back-reflection patterns of the elements : the compounds RX and RX2 (1974)
- Metals handbook
- Mineral powder diffraction file (1986 rev. ed., 1980) - subset of the Powder diffraction file
- Pearson's handbook of crystallographic data for intermetallic phases (1985)
- Powder diffraction file (1960-1991)
- Structure reports for ... A, Metals and inorganic sections 1975-1990
- Structure reports for ... B, Organic section 1974-1980, some 1980s volumes
- Structure reports for ... A, Metals and Inorganic Sections 1965-1970
- Structure Reports for ...B, Organic Section 1965-1970
- Structure Reports 1940-1964
- Structure Reports (Strukturbericht) 1913-1939
- Tables for conversion of X-ray diffraction angles to interplanar spacing (1950)
- Tables of interatomic distances and configuration in molecules and ions (1958 & 1965 suppl.)