Crystal structure of bis-{3-(3-bromo-4-methoxyphenyl)-5-[6-(1 H -pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}-iron(II) methano-l disolvate

• Published in: Acta crystallographica. Section E, Crystallographic communications Vol. 78; no. Pt 11; pp. 1138 - 1142
• 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: England International Union of Crystallography 01.11.2022
• Subjects: Research Communications; crystal structure; energy frameworks; spin-crossover; spin transition
• ISSN: 2056-9890; 2056-9890
• DOI: 10.1107/S2056989022010179

The unit cell of the title compound, [Fe (C H BrN O) ]·2MeOH, consists of a charge-neutral complex mol-ecule and two independent mol-ecules of methanol. In the complex mol-ecule, the two tridentate ligand mol-ecules 2-[5-(3-bromo-4-meth-oxy-phen-yl)-4 -1,2,4-triazol-3-yl]-6-(1 -pyrazol-1-yl)pyridine coordinate to the Fe ion through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere around the central ion. In the crystal, neighbouring asymmetric mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into chains, which are then linked into layers by weak C-H⋯N/C inter-actions. Finally, the layers stack into a three-dimensional network linked by weak inter-layer C-H⋯π inter-actions between the meth-oxy groups and the phenyl rings. 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 34.2%, H⋯C/C⋯H 25.2%, H⋯Br/Br⋯H 13.2%, H⋯N/N⋯H 12.2% and H⋯O/O⋯H 4.0%. The average Fe-N bond distance is 1.949 Å, indicating the low-spin state of the Fe 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.