Topological Databases: Why Do We Need Them for Design of Coordination Polymers?

We describe a set of databases that bear information on geometrical and topological properties of 1 281 254 metal coordination centers and 204 828 ligands in 593 879 crystal structures of coordination compounds from the Cambridge Structural Database. These databases contain a number of structural descriptors, which are calculated according to rigorous algorithms and can be used to derive correlations of “chemical composition – structure – property” in an automated mode then forming a knowledge database. Many examples of such correlations and possible applications of the databases for investigation and design of coordination compounds are considered.