Applications of the Cambridge Structural Database to molecular inorganic chemistry

Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and trans...

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Bibliographic Details
Published in:Acta crystallographica. Section B, Structural science Structural science, 2002-06, Vol.58 (3-1), p.398-406
Main Author: Orpen, A. Guy
Format: Article
Language:English
Subjects:
Cambridge Structural Database
Computers in experimental physics
Condensed matter: structure, mechanical and thermal properties
Crystallographic databases
Data analysis: algorithms and implementation
data management
Exact sciences and technology
Inorganic compounds
Instruments, apparatus, components and techniques common to several branches of physics and astronomy
molecular inorganic chemistry
Physics
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of molecular structure and bonding, the identification of reaction paths and related conformational analyses based on the structure correlation hypothesis, and the identification of common and presumably energetically favourable intermolecular interactions. In many of these areas, the availability of plentiful structural data from the CSD is set against the emergence of high‐quality computational data on the geometry and energy of inorganic complexes.
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768102002446