The Inorganic Crystal Structure Database ICSD

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structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished.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

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). 

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. 

The above examples show the use of individual structures of particular molecules to derive conclusions about chemical behavior. For many chemical questions, however, the method of choice is the analysis of the same fragment in a large number of molecules with different intra- and intermolecular environments. With the increasing number of available structures, this method is finding more and more applications. Essential tools for this kind of work are the crystallographic databases like the Cambridge Structural Database (CSD) [16] or the Inorganic Crystal Structure Database (ICSD, [17] see also Chapter 3). 

The Inorganic Crystal Structure Database (ICSD) [7] contains information on all compounds containing at least one nonmetallic element but no C-C or C-H bonds (because these are covered by the CSD). Each reported crystal structure has a separate entry. Information provided in the database includes the chemical name, phase designation, unit cell dimensions, density, space group, and the oxidation state of the elements. Atomic information includes three-dimensional coordinates. Also listed are the R value, temperature, pressure, method of measurement and the full journal reference. 

Baburin lA, Blatov VA, Carlucci L, Ciani G, Proserpio DM (2005) Interpenetrating metal-organic and inorganic 3D networks a computer-aided systematic investigation. Part II. Analysis of the Inorganic Crystal Structure Database (ICSD). J Solid State Chem 178 2452... 

Avdeev M, Sale M, Adams S, Prasada Rao R (2012) Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method. Solid State Ion 225 43-46... 

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