Structures Databases Crystal

The two major databases containing information obtained from X-ray structure analysis of small molecules are the Cambridge Structural Database (CSD) [25] and the Inorganic Crystal Structure Database (ICSD) [26] both are available as in-house versions. CSD provides access to organic and organometallic structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished. The ICSD contains inorganic structures. 

The Cambridge Structural Database (C5D) and the Inorganic Crystal Structure Database (ICSD) contain information obtained from X-ray structure analysis. 

Inorganic Crystal Structure Database (FTZ, Karlsruhe, Germany)... 

Inorganic Crystal Structure Database (ICSD). Fachinformationszentrum Karlsruhe, Germany, and National Institute of Standards and Technology, Gaithersburg, MD, USA. Electronic database of crystal structures of inorganic compounds. www.fiz-karlsruhe.de/ecid/lnternet/en/DB/icsd/. 

Cambridge Crystal Structure Database, Cambridge, Release 2000. 

ICSD, Inorganic Crystal Structure Database Belsky A, Hellenbrandt M, Karen VL, Luksch P (2002) Acta Cryst B58 364. http //www.flz-karlsruhe.de/lcsd.html... 

Bergerhoff, G. and Brown I.D., The Inorganic Crystal Structure Database, Fachinformationszentrum, Energie, Physik, Mathematik, Karlsruhe (1981). 

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. 

Brown, I. D. and Altermatt, D. (1985). Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database. Acta Cryst. B41, 244-7. 

Kinase protein/ligand crystal complexes were retrieved from the Pfizer Crystal Structure Database, an in-house X-ray structure repository that contains internally solved structures and selected ones imported from the Protein Data Bank (1). Kinase assay data were obtained by querying against Pfizer screening database for screens associated with any kinase target and tagged with IC50 or ICi as the endpoint type. 

Experimental structures are often the basis for computational studies they are used as input structures for structure optimizations and conformational searches, for the parameterization and validation of force fields and for analyzing the effects of crystal lattices. More than 200,000 experimental structures have been reported, and the majority are found in the Cambridge Structural Data Base (CSD, small molecular structures which include carbon atoms) the Inorganic Crystals Structure Database (ICSD) and the Protein Data Base (PDB this database includes X-ray as well as optimized structures based on NMR data). 

Entry 83360, Inorganic crystal structure database (ICSD), Gmelin Institute, FIZ Karlsruhe, 1997. 

Inorganic Crystal Structural Database, Version 1.2.0, 2002, http //www.stn-intemational.de/stndatabases/databases/ icsd.html. 

Inorganic Crystal Structure Database , FIZ Karlsruhe F. H. Ahen, G. Bergerhoff, and R. Sievers, Crystallographic Databases , International Utuon of Crystallography, Chester, 1987. 

The inorganic equivalent of the CSD is the Inorganic Crystal Structure Database (ICSD) (FIZ 2001 Bergerhoff et al. 1983). This currently contains over 53000 entries (August 2000) with two updates per year, and may be searched in a manner similar to that used for the CSD. There are currently efforts under way to unify the searching software for these two important data bases, a move which would considerably facilitate and widen their use. Another useful source is the inorganic section of the PDF (ICDD 2001 Jenkins and Snyder 1996). For older references, the first two volumes of Groth (1906, 1908) are particularly valuable. 

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