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Free keywords:
crystal structure; zinc complex; coordination compound; hexafluorosilicate ligand; density functional theory (DFT) calculations
Abstract:
The title compound, [Zn(SiF6)(C12H8N2)2]•CH3OH, contains a neutral heteroleptic tris-chelate ZnII complex, viz.
[Zn(SiF6)(phen)2] (phen is 1,10-phenanthroline), exhibiting
approximate molecular C2 point-group symmetry. The ZnII cation adopts a severely distorted octahedral coordination. As
far as can be ascertained, the title complex represents the first structurally characterized example of a ZnII complex bearing a
bidentate-bound hexafluorosilicate ligand. A density functional theory study of the isolated [Zn(SiF6)(phen)2] complex was undertaken to reveal the influence of crystal packing on
the molecular structure of the complex. In the crystal structure, the methanol solvent molecule forms a hydrogen bond to one F atom of the hexafluorosilicate ligand. The
hydrogen-bonded assemblies so formed are tightly packed in the crystal, as indicated by a high packing coefficient (74.1%).
