a new pyrimidinium tetrachloroferrate(iii) salt with a low band gap: hirshfeld surface analysis, crystal structure and physicochemical studies

The chemical preparation, characterization by single-crystal x-ray diffraction, elemental analysis and ir spectroscopy of the new fe(iii) complex (c5h7.50n3o)2[fecl4] are reported. the fe(iii) cation is four-coordinated, in tetrahedral fashion, by four chlorine atoms. the [fecl4]− tetrahedra are located parallel to the (a, b) plane at z = ¼ (2n + 1) between layers of organic cations (c5h7.50n3o)2+. the fecl4 moieties are inserted between these planes by establishing n–h...cl and c–h…cl hydrogen bonds generated by amino and methyl groups as donors and cl− anions as acceptors to form a three-dimensional network. the organic groups are linked together by n–h...n hydrogen bonds to form chains extending along the [110] direction. these chains are arranged in planes parallel to (a, b) at z = ½n. intermolecular contacts on the hirshfeld surface were investigated statistically. the most favored and stabilizing contacts are the strong (n–h…cl−, n–h…n) hydrogen bonds as well as the weaker ones c–h…cl−. the vibrational absorption bands were identified by infrared spectroscopy. electronic properties such as homo and lumo energies were also derived.