https://doi.org/10.15255/KUI.2005.026
Published: Kem. Ind. 55 (6) (2006)
Paper reference number: KUI-26/2005
Paper type: Review
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40th Anniversary of The Cambridge Crystallographic Data Centre Dedicated to Deposition of Data Related to Crystal and Molecular Structures, “Cambridge Structural Database”

B. Kojić-Prodić and K. Molčanov

Abstract

The article is dedicated to 40th anniversary of The Cambridge Crystallographic Data Centre (CCDC), the world-known centre (http://www.ccdc.cam.ac.uk) responsible for deposition and control of crystallographic data, including atomic coordinates that define the three-dimensional structures of organic molecules and metal complexes containing organic ligands. Cambride Structural Database (CSD), one among the first established electronic databases, nowadays is the most significant crystallographic database in the world. CSD has about 400,000 deposited structures. The use of the extensive database, which is growing rapidly, needs support of efficient and sophisticated software for searching, analysing and visualising structural data. The seminal role of CSD in the research related to crystallography, chemistry, material sciences, solid state physics and chemistry, life sciences, pharmacology, and in particular in drug design, has been documented in more than 1300 scientific papers. The important issues of CCDC are the accuracy of deposited data and development of software that enables a wide variety of applications. Such demanding project requires higly competent team of experts; thus the article brings into focus the scientific approach of the team based on the long tradition in crystallography, modelling and informatics. The article is not dedicated to 40th anniversary of the centre only, but it also reveals how Cambridge Structural Database can be used in the research and teaching. The use of electronic media and computer graphics makes “data mining” very efficient and useful but also esthetically appealing due to the molecular architecture. At the Rudjer Bošković Institute, Zagreb, Croatia there is The National Affiliated Centre of Cambridge Crystallographic Data Centre responsible for communication and dissemination of CSD in Croatia, Slovenia and Macedonia. The use of CSD is illustrated by two examples performed and published by the presenting authors: a) the analysis of the less-common hydrogen bonds with the ester oxygen atom as a proton acceptor, and b) topological analysis of tubular assemblies of macrocyclic polythianes extensively described in the references 24 and 28.

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Keywords

crystallographic databases, Cambridge Crystallographic Data Centre, Cambridge Crystallographic Database, crystal structure, molecular structure, molecular modelling