Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compoundscoordination polymers, molecular crystals, supramolecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materialsare illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.

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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.

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The theoretical basics of the analysis of voids in crystal structures by means of Voronoi±Dirichlet polyhedra (VDP) and of the graph theory are stated. Topological relations are considered between VDPs and atomic domains in a crystal ®eld. These relations allow the separation of two non-intersecting topological subspaces in a crystal structure, whose connectednesses are de®ned by two ®nite`reduced' graphs. The ®rst,`direct', subspace includes the atoms (VDP centres) and the network of interatomic bonds (VDP faces), the second, dual', one comprises the void centres (VDP vertices) and the system of channels (VDP edges) between them. Computer methods of geometrical±topological analysis of the`dual' subspace are developed and implemented within the program package TOPOS. They are designed for automatically restoring the system of channels, visualizing and sizing voids and void conglomerates, dimensional analysis of continuous void systems, and comparative topological analysis of`dual' subspaces for various substances. The methods of analysis of dual' and`direct' subspaces are noted to differ from each other only in some details that allows the term`dual' crystal chemistry to be introduced. The ef®ciency of the methods is shown with the analysis of compounds of different chemical nature:

We present the results of a comprehensive geometrical and topological analysis of 3D coordination networks in 33,790 coordination polymers. We have found relations between topological descriptors and free space of...