Inorganic compounds crystallographic databases

Electronegativity and the Periodic Table Experimental Data Evaluation and Quality Control Factual Information Databases Inorganic Chemistry Databases Inorganic Compound Representation Internet-based Computationai Chemistry Tools Lanthanides and Actinides Materiais Properties Online Databases in Chemistry Structural Chemistry Application of Mathematics Symmetry in Chemistry X-Ray Crystallographic Analysis and Semiempirical Computations Zeolites Applications of Computational Methods. 

Each compound mentioned in this book is followed by its collection code (number) in the Inorganic Crystal Structure Database (Bergerhoff et al. 1983) or its refcode (letters) in the Cambridge Crystallographic Database (Allen et al. 1979). A reference to the original paper describing the structure of the compound is listed under this code in the literature references in Appendix 5. 

From comparison of the structure with chemically similar ones, that is, by spotting unusual bond distances or intermolecular contacts. An excellent standard for such comparison is provided by the tables of bond distances in organic and inorganic or coordination compounds, which have been compiled using the Cambridge Crystallographic Database (see below). These tables are also reproduced verbatim elsewhere. ... 

Structural data are stored in, and can be accessed from, three primary databases which are continually updated. Data for organic and metal-organic compounds and boranes are compiled by the Cambridge Structural Database (www.ccdc. cam.ac.uk), while crystallographic data for purely inorganic compounds (e.g. metal and non-metal halides and oxides) are deposited in the Inorganic Crystal Structure Database (www.fiz-karlsruhe.de). Structural data for biological macromolecules are collected in the Protein Data Bank (www.rcsb.org/pdb). 

The Cambridge Structural Database contains X-ray crystallographic data for aU reported compounds and complexes of cobalt that contain carbon (see X-ray Crystallography). The November 2002 version of this database lists 10403 structures containing cobalt, with the earhest, the Co(n) complex of the phthalocyaninate dianion, dating back to 1936. The Inorganic Crystal Stmcture Database contains stmctural data for cobalt compounds... 

For example, two comprehensive databases, ICSD and CSD, contain crystallographic data and structural information about inorganic, and organic and metal organic compounds, respectively, while NIST database encompasses all types of compounds but provides only crystal data with references. Other databases are dedicated to specific classes of materials, such as metals and alloys, proteins and macromolecules, minerals or zeolites. Search-match utilities are usually provided with databases or they may be obtained separately. 

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