https://doi.org/10.15255/KUI.2015.025
Published: Kem. Ind. 64 (7-8) (2015) 381−391
Paper reference number: KUI-25/2015
Paper type: Review
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Fiftieth Anniversary of the Cambridge Structural Database and Thirty Years of Its Use in Croatia

B. Kojić-Prodić and K. Molčanov

Abstract

This article is dedicated to the memory of Dr. F. H. Allen and the 50th anniversary of the Cambridge Crystallographic Data Centre (CCDC); the world-renowned centre 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. The mission exposed at the web site (http://www.ccdc.cam.ac.uk) is clearly stated: “The Cambridge Crystallographic Data Centre (CCDC) is dedicated to the advancement of chemistry and crystallography for the public benefit through providing high quality information, software and services.” The Cambridge Structural Database (CSD), one among the first established electronic databases, nowadays is one of the most significant crystallographic databases in the world. In the International Year of Crystallography 2014, the CSD announced in December over 750,000 deposited structures. The use of the extensive and rapidly growing database needs support of sophisticated and efficient software for checking, searching, analysing, and visualising structural data. The seminal role of the CSD in researches related to crystallography, chemistry, materials science, solid state physics and chemistry, (bio)technology, life sciences, and pharmacology is widely known. The important issues of the CCDC are the accuracy of deposited data and development of software for checking the data. Therefore, the Crystallographic Information File (CIF) is introduced as the standard text file format for representing crystallographic information. Among the most important software for users is ConQuest, which enables searching all the CSD information fields, and the web implementation WebCSD software. Mercury is available for visualisation of crystal structures and crystal morphology including intra- and intermolecular interactions with graph-set notations of hydrogen bonds, and analysis of geometrical parameters. The CCDC gives even more options to the users developing sophisticated software such as GOLD, IsoStar and SuperStar, DASH, and extensive knowledge electronic libraries such as Mogul and Relibase. The CCDC released the new facility – Mercury’s Solid Form module. Such demanding projects require a highly competent team of experts with a scientific approach based on the long tradition in crystallography, modelling and informatics. The Cambridge Structural Database and diversified software and searching engines are useful tools in research and teaching. The use of electronic media and computer graphics makes “data mining” very efficient and useful, but also aesthetically appealing due to the molecular architecture. One can expect even more advanced approaches using cloud computing and ‘Big Data’ management; merging data from related databases will enable to recognize hidden molecular and crystal properties and information that could bring new important knowledge. Since 1985, the CSD has been available to users in Croatia. The use of the CSD in Croatia is illustrated by a few examples performed and published by the presenting authors and colleagues.

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Keywords

crystallographic database, Cambridge Structural Database (CSD), crystal structure, molecular structure