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A method to describe, analyze and even predict the coordination geometries of metal complexes is proposed, based on previous well established concepts such as bond valence and valence-shell electron-pair repulsion (VSEPR). The idea behind the method is the generalization of the scalar bond-valence concept into a vector quantity, the bond-valence vector (BVV), with the innovation that the multidentate ligands are represented by their resultant BVVs. Complex n-ligand coordination spheres (frequently indescribable at the atomic level) reduce to much simpler ones when analyzed in BVV space, with the bonus of a better applicability of the VSEPR predictions. The geometrical implications of the BVV description are analyzed for the cases of n = 2 and 3 (n = number of ligands), and the validity of its predictions, checked for a large number of metal complexes.

Supporting information

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Text file https://doi.org/10.1107/S0108768106026553/kd5002sup1.txt
CSD codes and coordination polyhedra data


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