Synthesis, crystal structure, Hirshfeld surface analysis, and energy framework of bis-{3-(4-bromo-phen-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate and comparison with its chloro-substituted analogue

双-{3-(4-溴苯基)-5-[6-(1H-吡唑-1-基)吡啶-2-基]-4H-1,2,4-三唑-4-基}镍(II)甲醇二溶剂化物的合成、晶体结构、Hirshfeld表面分析和能量框架及其与氯取代类似物的比较

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Abstract

The unit cell of the title compound, [Ni(C(16)H(10)BrN(6))(2)]·2CH(3)OH, contains a neutral complex and two methanol mol-ecules. The Ni(II) ion adopts a pseudo-octa-hedral geometry, coordinated by two tridentate ligands via pyrazole, pyridine, and triazole N atoms. The average Ni-N bond length is 2.097 (4) Å. In the crystal, mol-ecules form supra-molecular chains through weak C-H⋯π inter-actions and further assemble into diperiodic layers via C-H⋯N/C inter-actions. Hirshfeld surface analysis shows H⋯H (32.1%), H⋯C/C⋯H (27.3%), H⋯N/N⋯H (14.9%), and H⋯Br/Br⋯H (14.6%) contacts. Inter-action energies were evaluated using HF/3-21 G energy frameworks analysis. Structural parameters were compared to those of the chloro-containing analogue, and the effect of substituent variation was discussed.

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