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

Acta Crystallographica Section E Crystallographic Communications(2022)

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摘要
As a result of the high symmetry of the Aea2 structure, the asymmetric unit of the title compound, [FeII(C18H15N6)2]·2MeOH, consists of half of a charge-neutral complex mol­ecule and a discrete methanol mol­ecule. The planar anionic tridentate ligand 2-[5-(3,4-di­methyl­phen­yl)-4H-1,2,4-triazol-3-ato]-6-(1H-pyrazol-1-yl)pyridine coordinates the FeII ion meridionally through the N atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa­hedral coordination sphere of the central ion. The average Fe—N bond distance is 1.955 Å, indicating a low-spin state of the FeII ion. Neighbouring cone-shaped mol­ecules, nested into each other, are linked through double weak C—H(pz)⋯π(ph’) inter­actions into mono-periodic columns, which are further linked through weak C—H⋯N′/C′ inter­actions into di-periodic layers. No inter­actions shorter than the sum of the van der Waals radii of the neighbouring layers are observed. Energy framework analysis at the B3LYP/6–31 G(d,p) theory level, performed to qu­antify the inter­molecular inter­action energies, reproduces the weak inter­layer inter­actions in contrast to the strong inter­action within the layers. Inter­molecular contacts were qu­anti­fied using Hirshfeld surface analysis and two-dimensional fingerprint plots, showing the relative contributions of the contacts to the crystal packing to be H⋯H 48.5%, H⋯C/C⋯H 28.9%, H⋯N/N⋯H 16.2% and C⋯C 2.4%.
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关键词
crystal structure,spin-crossover,spin transition,energy frameworks
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