Crystal structure of bis{3-(3,4-dimethoxyphenyl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)–methanol–chloroform (1/2/2)

Abstract

The unit cell of the title compound, [Fe(C18H15N6O2)2]·2CH3OH·2CHCl3, consists of a charge-neutral complex molecule, two methanol and two chloroform molecules. In the complex, the two tridentate 2-(5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl)-6-(pyrazol-1-yl)pyridine ligands coordinate to the central FeII ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octahedral coordination sphere. Neighbouring tapered molecules are linked through weak C—H(pz)...π(ph) interactions into one-dimensional chains, which are joined into two-dimensional layers through weak C—H...N/C/O interactions. Furthermore, the layers stack in a three-dimensional network linked by weak interlayer C—H...π interactions of the methoxy and phenyl groups. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 32.0%, H...C/C...H 26.3%, H...N/N...H 13.8%, and H...O/O...H 7.5%. The average Fe—N bond distance is 2.185 Å, indicating the high-spin state of the FeII ion. Energy framework analysis at the HF/3–21 G theory level was performed to quantify the interaction energies in the crystal structure.