title: Crystal structure of the co-crystal fac-tri-aqua-tris(thio-cyanato-κN)iron(III)-2,3-di-methyl-pyrazine (1/3).
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.
authors.affiliation: Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska st. 64, Kyiv 01601, Ukraine.
authors.forename: Olesia I
authors.initials: OI
authors.lastname: Kucheriv
authors.affiliation: Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska st. 64, Kyiv 01601, Ukraine.
authors.forename: Sergii I
authors.initials: SI
authors.lastname: Shylin
authors.affiliation: Kherson National Technical University, Beryslavske st. 24, Kherson 73008, Ukraine.
authors.forename: Tetiana A
authors.initials: TA
authors.lastname: Ilina
authors.affiliation: Institute of Inorganic Chemistry, Georg-August-University Göttingen, Tammannstrasse 4, Göttingen D-37077, Germany.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Dechert
authors.affiliation: Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska st. 64, Kyiv 01601, Ukraine.
authors.forename: Il'ya A
authors.initials: IA
authors.lastname: Gural'skiy
keywords: FeIII complex; co-crystal; crystal structure; hydrogen bonding; iso­thio­cyanate ligand; pyrazine