Znovjyak Kateryna, Shova Sergiu, Nikolian Vazghen, Khairulin Andrii, Fritsky Igor O, Malinkin Sergey O, Seredyuk Maksym
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska Street 64, Kyiv, 01601, Ukraine.
Department of Inorganic Polymers "Petru Poni" Institute of Macromolecular Chemistry Romanian Academy of Science Aleea Grigore Ghica Voda 41-A Iasi 700487 Romania.
Acta Crystallogr E Crystallogr Commun. 2025 Aug 12;81(Pt 9):821-826. doi: 10.1107/S2056989025006851. eCollection 2025 Sep 1.
The unit cell of the title compound, [Ni(CHNO)]·2CHOH, consists of a neutral complex and two methanol mol-ecules. In the complex, the two tridentate 2-[3-(benzo[][1,3]dioxol-5-yl)-1-1,2,4-triazol-5-yl]-6-(1-pyrazol-1-yl)pyridine ligands coordinate to the central Ni ion through nitro-gen atoms of the pyrazole, pyridine and triazole groups, forming a pseudo-octa-hedral coordination sphere. Neighbouring mol-ecules are linked through weak C-H(pz)⋯π(ph) inter-actions into monoperiodic chains, which are further linked through weak C-H⋯H/N/C inter-actions into diperiodic layers. 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 38.4%, C⋯H/H⋯C 25.3%, N⋯H/H⋯N 14.1%, and O⋯H/H⋯O 11.8%. The average Ni-N bond distance is 2.085 Å. Energy framework analysis at the HF/3-21 G theory level was performed to qu-antify the inter-action energies in the crystal structure.
标题化合物[Ni(CHNO)]·2CHOH的晶胞由一个中性配合物和两个甲醇分子组成。在该配合物中,两个三齿的2-[3-(苯并[][1,3]二氧杂环戊烯-5-基)-1,2,4-三唑-5-基]-6-(1-吡唑-1-基)吡啶配体通过吡唑、吡啶和三唑基团的氮原子与中心Ni离子配位,形成一个伪八面体配位球。相邻分子通过弱的C-H(pz)⋯π(ph)相互作用连接成单周期链,这些链再通过弱的C-H⋯H/N/C相互作用连接成双周期层。使用Hirshfeld表面分析和二维指纹图谱对分子间接触进行了量化,结果表明接触对晶体堆积的相对贡献为:H⋯H 38.4%、C⋯H/H⋯C 25.3%、N⋯H/H⋯N 14.1%和O⋯H/H⋯O 11.8%。平均Ni-N键长为2.085 Å。在HF/3-21 G理论水平上进行了能量框架分析,以量化晶体结构中的相互作用能。