Abstract
Intermolecular interactions of organic, inorganic, and organometallic compounds are the key to many composition–structure and structure–property networks. In this review, some of these relations and the tools developed by the Cambridge Crystallographic Data Center (CCDC) to analyze them and design solid forms with desired properties are described. The potential of studies supported by the Cambridge Structural Database (CSD)-Materials tools for investigation of dynamic processes in crystals, for analysis of biologically active, high energy, optical, (electro)conductive, and other functional crystalline materials, and for the prediction of novel solid forms (polymorphs, co-crystals, solvates) are discussed. Besides, some unusual applications, the potential for further development and limitations of the CCDC software are reported.
Highlights
IntroductionThe history of investigations devoted to the analysis of networks between chemical composition, molecular, and crystal structures and numerous properties of compounds dates back to 1960s
The history of investigations devoted to the analysis of networks between chemical composition, molecular, and crystal structures and numerous properties of compounds dates back to 1960s.The development of the X-ray diffraction technique and computational routines allowed to collect information about crystal structures of plenty of inorganic, organic, organometallic, and macromolecular compounds
Tetraphenylborates of Nsalicylideneanilines form isostructural series of photochromic solids due to the packing of cations within a cavity formed by phenyl groups of anions, while more dense packing in other salts gives tool was used for comparison of the experimental crystal structures with those predicted during the sixth blind test of organic crystal structure prediction methods [84]
Summary
The history of investigations devoted to the analysis of networks between chemical composition, molecular, and crystal structures and numerous properties of compounds dates back to 1960s. In my opinion knowledge-based analysis and corresponding software are still insufficiently used by chemists, who often analyze relations between functional properties and intermolecular interactions on the level of bond geometry and Figures of crystal packing. The CSD and associated libraries serve as sources of supramolecular supramolecular knowledge for applications software that addresses specific problems in structural chemistry, rational drug design and crystal engineering. In accord with these tasks, various modules comprising the CSD-Enterprise suite are development
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