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

The unit cell of the title compound, [Fe(C18H15N6O2)(2)]center dot 2CH(3)OH center dot 2CHCl(3), 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 Fe-II 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)center dot center dot center dot pi(ph) interactions into one-dimensional chains, which are joined into two-dimensional layers through weak C-H center dot center dot center dot N/C/O interactions. Furthermore, the layers stack in a three-dimensional network linked by weak interlayer C-H center dot center dot center dot pi 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 center dot center dot center dot H 32.0%, H center dot center dot center dot C/C center dot center dot center dot H 26.3%, H center dot center dot center dot N/N center dot center dot center dot H 13.8%, and H center dot center dot center dot O/O center dot center dot center dot H 7.5%. The average Fe-N bond distance is 2.185 angstrom, indicating the high-spin state of the F-eII ion. Energy framework analysis at the HF/3-21 G theory level was performed to quantify the interaction energies in the crystal structure.