Structures Databases Inorganic

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structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished.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/. 

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. 

Powder diffraction patterns have three main features that can be measured spacings, peak intensities, and peak shapes. Because these patterns are a characteristic fingerprint for each crystalline phase, a computer can quickly compare the measured pattern with a standard pattern from its database and recommend the best match. Whereas the measurement of spacings is quite straightforward, the determination of peak intensities can be influenced by sample preparation. Any preferred orientation, or presence of several larger crystals in the sample, makes the interpretation of the intensity data difficult. The most common structures of inorganic pigments are rutile, anatase, and spinel. 

Blatov, V. A., Carlucci, L., Ciani, G., Proserpio, D. M., Interpenetrating metal-organic and inorganic 3D networks a computer-aided systematic investigation. Part I. Analysis of the Cambridge structural database. Crystengcomm 2004, 6, 377-395. 

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. 

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... 

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