Crystal structure of bis{3-(3,5-dichlorophenyl)-5-[6-(1H-pyrazol-1-yl)pyrinin-2-yl]-4H-1,2,4-triazol-4-ido}iron(II) methanol disolvate

The asymmetric unit of the title compound, [Fe-II(C16H9Cl2N6)(2)]center dot 2CH(3)OH, consists of half of a charge-neutral complex molecule and a discrete methanol molecule. The planar anionic tridentate ligand 2-[5-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates to the Fe-II ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a coordination sphere of the central ion that deviates moderately from an octahedral geometry. The average Fe -N bond distance is 1.953 angstrom, indicating the low-spin state of the Fe-II ion. The cone-like-shaped molecules, nested into each other, are linked through double weak C-H(pz)center dot center dot center dot pi(ph) interactions into mono-periodic columns, which are further linked through weak C-H center dot center dot center dot N'/C' interactions into di-periodic layers. The layers interact through double weak C-H(ph)center dot center dot center dot Cl bonds with neighbouring molecules. Energy framework analysis at the B3LYP/6-31 G(d,p) theory level reproduces the strong interaction within the layers and the weaker interlayer interactions. Intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, the relative contributions of the contacts to the crystal packing being H center dot center dot center dot H 26.1%, H center dot center dot center dot C/C center dot center dot center dot H 24.4%, H center dot center dot center dot Cl/Cl center dot center dot center dot H 18.9% and H center dot center dot center dot N/N center dot center dot center dot H 12.1%.