Crystallographic database

Structural (topological) Databases The structural databases play a central role in chemistiy because they contain information on chemical stmctures. Examples of this type are CAS registry, National Cancer Institute (NCI) database, Crystallographic Stracture Database (ICSD), CSD, Protein Data Bank (PDB), etc. The structure databases are usually designed to store chemical stmctinal information representing the chemical bonds and atoms in such a way to use them for computational operations, such as structure search, data mining, etc. 

The Cambridge Crystallographis Database - Crystallographic Dta Centre, Univ. Chemical Lab.,Lensfield Road, Cambridge, CB 2 1 EW, England. 

To get to know various databases covering the topics of bibliographic data, physicochemical properties, and spectroscopic, crystallographic, biological, structural, reaction, and patent data... 

EE Abola, EC Bernstein, SH Bryant, TF Koetzle, J Weng. Protein data bank. In EH Allen, G Bergerhoff, R Sievers, eds. Crystallographic Databases Information, Content, Software Systems, Scientific Applications, Bonn Data Commission of the International Union of Crystallography, 1987, pp 107-132. 

J Kuszewski, AM Gronenborn, CM Clore. Improving the quality of NMR and crystallographic protein stiaictures by means of a conformational database potential derived from structure databases. Protein Sci 5 1067-1080, 1996. 

Another recent database, still in evolution, is the Linus Pauling File (covering both metals and other inorganics) and, like the Cambridge Crystallographic Database, it has a "smart software part which allows derivative information, such as the statistical distribution of structures between symmetry types, to be obtained. Such uses are described in an article about the file (Villars et al. 1998). The Linus Pauling File incorporates other data besides crystal structures, such as melting temperature, and this feature allows numerous correlations to be displayed. 

Definitive proof of the structure of porphine in the solid state awaits a variable-temperature crystallographic (X-ray or neutron diffraction) study the analysis of the anisotropic displacement factors (ADP) should disclose any rotational motion or its absence as well as determine the positions of the inner hydrogens. A search in the September 1998 version of the Cambridge Structural Database [CSD (91MI187)] showed that the only structures of porphine (codename PORPIN) were obtained in 1965 and 1972. 

Cambridge Structural Database System (2000), v5.21. Cambridge Crystallographic Data Centre, Cambridge... 

ICSD Database, National Institute of Standards and Technology (NIST) and Fachinformationszentrum Karlsruhe (FIZ) Cambridge Crystallographic Data Centre (CCDC, 12 Union Road, Cambridge CB2 lEZ, fax (+44)1223-336-033 e-mail deposit ccdc.cam.ac.uk)... 

Beurskens, P. T. In Crystallographic Computing 3 Data Collection, Structure Determination, Proteins and Databases Sheldrick, G. M., Kruger, C., Goddard, R., Eds. Oxford New York, 1985 p 216-226. 

Fig. 3. The hydrogen-bonded chain structure of (2-morpholinoethyDdiphenylsilanol with the hydrogen atoms omitted for clarity. Drawn using coordinates taken from the Cambridge Crystallographic Database. 

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