Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3)

Olesia I Kucheriv; Sergii I Shylin; Tetiana A Ilina; Sebastian Dechert; Il'ya A Gural'skiy

doi:10.1107/S2056989015004831

Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3)

Acta Crystallogr E Crystallogr Commun. 2015 Mar 18;71(Pt 4):374-6. doi: 10.1107/S2056989015004831. eCollection 2015 Apr 1.

Authors

Olesia I Kucheriv¹, Sergii I Shylin¹, Tetiana A Ilina², Sebastian Dechert³, Il'ya A Gural'skiy¹

Affiliations

¹ Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska st. 64, Kyiv 01601, Ukraine.
² Kherson National Technical University, Beryslavske st. 24, Kherson 73008, Ukraine.
³ Institute of Inorganic Chemistry, Georg-August-University Göttingen, Tammannstrasse 4, Göttingen D-37077, Germany.

Abstract

In the crystal of the title compound, [Fe(NCS)3(H2O)3]·3C6H8N2, the Fe(III) cation is located on a threefold rotation axis and is coordinated by three N atoms of the thiocyanate anions and three water mol-ecules in a fac arrangement, forming a slightly distorted N3O3 octa-hedron. Stabilization within the crystal structure is provided by O-H⋯N hydrogen bonds; the H atoms from coordinating water mol-ecules act as donors to the N atoms of guest 2,3-di-methyl-pyrazine mol-ecules, leading to a three-dimensional supra-molecular framework.

Keywords: FeIII complex; co-crystal; crystal structure; hydrogen bonding; isothiocyanate ligand; pyrazine.