Racemic cis-bis[bis(pyrimidin-2-yl)amine-κN]bis(dicyanamido-κN1)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

Abstract

The title compound, [Fe(C2N3)2(C8H7N5)2]·2H2O, has been synthesized solvothermally and characterized by single-crystal X-ray diffraction. The octahedral iron coordination polyhedron contains two di(pyrimidin-2-yl)amine ligands coordinated in a bidentate fashion, and two monodentate dicyanimido ligands, each coordinated via a terminal N atom, with the latter in a cis orientation. The ligand configuration about the iron atom is chiral, although the compound crystallizes as a racemic mixture: the Fe—N distances (> 2.07 Å) are characteristic of high-spin iron(II). In the crystal, an extensive series of N—H...N, O—H...N and O—H...O hydrogen bonds links the independent molecular components into a three-dimensional framework. The H atoms of both water molecules are disordered. The structure also features some π–π and anion–π interactions. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots. Comparisons are made with some related compounds.

Keywords

• solvothermal synthesis
• iron complex
• dicyanamido ligands
• hydrogen bonding
• hirshfeld surface analysis
• crystal structure