Kostakis Lab: Polynuclear Inorganic Clusters Database



Implementing the needs of modern Coordination Chemistry we have created a database which contains all polynuclear inorganic clusters with nuclearity over five. In collaboration with Prof. Vladislav A. Blatov (Samara State University, Russia) and Prof. Davide M. Proserpio (Università degli Studi di Milano, Italy), we have developed an algorithm which simplifies the structure of a polynuclear compound into a skeleton-motif by using the TOPOS software (see page 151 TOPOS Manual).

To reference the database please cite:
G. E. Kostakis, V. A. Blatov and D. M. Proserpio, Dalton Trans, 2012, 41, 4634.

For suggestions, corrections, additions contact G.Kostakis@sussex.ac.uk


The topology of the motif is described by an NDk-m symbol, where N is a sequence of coordination numbers of topologically non-equivalent M atoms, D is dimensionality; D=M for finite (molecular) clusters, k is the number of M atoms in the cluster, and m is an ordering number to distinguish topologically different clusters. For example, a symbol 2,3,4M6-1, corresponds to the first type of hexanuclear (6-atom) cluster with three topologically non-equivalent atoms of coordination 2, 3, and 4. A visualization and full details of each polynuclear compound are available by clicking on the refcode. The pdb file of each motif can be downloaded and be operated in software such as Mercury, Diamond, Crystal Clear etc. There are several ways to explore this database. For example , a) PICD Menu, entries can be sorted by clicking on REFCODE, Space Group, Year, Total Nuclearity, Metal, Motif, b) searching for a specific motif e.g. 2,3,4M6-1 or author etc., all entries appear, c) in Nuclearity, by selecting 6, all hexanuclear compounds appear and then searching for metal or pdb file (motif) a further classification can be achieved.

The 2,3,4M6-1 motif

Selected References

P. Wix, G. E. Kostakis, V. A. Blatov, D. M. Proserpio, S. P. Perlepes and A. K. Powell, Eur. J. Inorg. Chem. 2013, 520.

G. E. Kostakis, V. A. Blatov and D. M. Proserpio, Dalton Trans, 2012, 41, 4634.

G. E. Kostakis, S. P. Perlepes, V. A. Blatov, D. M. Proserpio and A. K. Powell, Coord. Chem. Rev., 2012, 256, 1246.

G. E. Kostakis, A.M. Ako, and A. K. Powell, Chem. Soc. Rev. 2010, 39, 2238.

G. E. Kostakis and A. K. Powell, Chem. Eur. J. 2010, 16, 7983.

G. E. Kostakis and A. K. Powell, Coord. Chem. Rev. 2009, 253, 2686.


Special thanks must be given to Assistant Prof. Nikos Kourkoumelis (University of Ioannina) and David Guest (ITS Client Services, University of Sussex) for helping to create this website.