Racemic cis-bis[bis(pyrimidin-2-yl)amine-N]bis-(dicyanamido-N ¹)iron(II) dihydrate: synthesis, crystal structure and Hirshfeld surface analysis

The title compound, [Fe(C2N3)(2)(C8H7N5)(2)]center dot 2H(2)O, 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 angstrom) are characteristic of high-spin iron(II). In the crystal, an extensive series of N-H center dot center dot center dot N, O-H center dot center dot center dot N and O-H center dot center dot center dot 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 pi-pi and anion-pi interactions. The intermolecular interactions were investigated by Hirshfeld surface analysis and two-dimensional fingerprint plots. Comparisons are made with some related compounds.