(Hexafluorosilicato-κ(2)F,F')bis(1,10-phenanthroline-κ(2)N,N')zinc(II) methanol monosolvate

• Published in: Acta crystallographica. Section C, Crystal structure communications Vol. 69; no. Pt 10; pp. 1112 - 1115
• Main Authors: Seidel, Rüdiger W, Dietz, Christina, Breidung, Jürgen, Goddard, Richard, Oppel, Iris M
• Format: Journal Article
• Language: English
• Published: United States 01.10.2013
• Subjects: hexafluorosilicate ligand; crystal structure; coordination compound; density functional theory (DFT) calculations; zinc complex
• ISSN: 1600-5759
• DOI: 10.1107/S0108270113023007

The title compound, [Zn(SiF6)(C12H8N2)2]·CH3OH, contains a neutral heteroleptic tris-chelate Zn(II) complex, viz. [Zn(SiF6)(phen)2] (phen is 1,10-phenanthroline), exhibiting approximate molecular C2 point-group symmetry. The Zn(II) cation adopts a severely distorted octahedral coordination. As far as can be ascertained, the title complex represents the first structurally characterized example of a Zn(II) 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%).