Crystal structure of the co-crystal fac-triaquatris(thiocyanato-κN)iron(III)–2,3-dimethylpyrazine (1/3)

Abstract

In the crystal of the title compound, [Fe(NCS)3(H2O)3]·3C6H8N2, the FeIII cation is located on a threefold rotation axis and is coordinated by three N atoms of the thiocyanate anions and three water molecules in a fac arrangement, forming a slightly distorted N3O3 octahedron. Stabilization within the crystal structure is provided by O—H...N hydrogen bonds; the H atoms from coordinating water molecules act as donors to the N atoms of guest 2,3-dimethylpyrazine molecules, leading to a three-dimensional supramolecular framework.

Keywords

• crystal structure
• FeIII complex
• isothiocyanate ligand
• pyrazine
• co-crystal
• hydrogen bonding