Crystal structure of bis-{3-(3,4-di-meth-oxy-phen-yl)-5-[6-(pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II)-methanol-chloro-form (1/2/2)

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 79; no. Pt 10; pp. 962 - 966
• Main Authors: Znovjyak, Kateryna, Fritsky, Igor O, Sliva, Tatiana Y, Amirkhanov, Vladimir M, Malinkin, Sergey O, Shova, Sergiu, Seredyuk, Maksym
• Format: Journal Article
• Language: English
• Published: International Union of Crystallography 01.10.2023
• Subjects: Research Communications
• DOI: 10.1107/S2056989023008423
• ISSN: 2056-9890

The unit cell of the title compound, [Fe(C18H15N6O2)2]·2CH3OH·2CHCl3, consists of a charge-neutral complex mol-ecule, two methanol and two chloro-form mol-ecules. In the complex, the two tridentate 2-(5-(3,4-di-meth-oxy-phen-yl)-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-octa-hedral coordination sphere. Neighbouring tapered mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into one-dimensional chains, which are joined into two-dimensional layers through weak C-H⋯N/C/O inter-actions. Furthermore, the layers stack in a three-dimensional network linked by weak inter-layer C-H⋯π inter-actions of the meth-oxy and phenyl groups. The inter-molecular contacts were qu-anti-fied 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 qu-antify the inter-action energies in the crystal structure.