Vynohradov Oleksandr S, Vashchenko Oleksandr V, Khomenko Dmytro M, Doroshchuk Roman O, Raspertova Ilona V, Lampeka Rostyslav D, Stoica Alexandru-Constantin
Department of Chemistry, Taras Shevchenko National University of Kyiv, Volodymyrska str. 64/13, 01601 Kyiv, Ukraine.
"PetruPoni" Institute of Macromolecular Chemistry, Aleea Gr., Ghica Voda 41A, 700487 Iasi, Romania.
Acta Crystallogr E Crystallogr Commun. 2024 Aug 30;80(Pt 9):976-980. doi: 10.1107/S2056989024008259. eCollection 2024 Sep 1.
The title compound, bis-[μ-2,2'-(4-1,2,4-triazole-3,5-di-yl)di-acetato]-bis-[di-aqua-copper(II)] dihydrate, [Cu(CHNO)(HO)]·2HO, is a dinuclear octa-hedral Cu triazole-based complex. The central copper atoms are hexa-coordinated by two nitro-gen atoms in the equatorial positions, two equatorial oxygen atoms of two carboxyl-ate substituents in position 3 and 5 of the 1,2,4-triazole ring, and two axial oxygen atoms of two water mol-ecules. Two additional solvent water mol-ecules are linked to the title mol-ecule by O-H⋯N and O⋯H-O hydrogen bonds. The crystal structure is built up from the parallel packing of discrete supra-molecular chains running along the -axis direction. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯O/O⋯H (53.5%), H⋯H (28.1%), O⋯O (6.3%) and H⋯C/C⋯H (6.2%) inter-actions. The crystal studied was twinned by a twofold rotation around [100].
标题化合物二水合双-[μ-2,2'-(4-1,2,4-三唑-3,5-二基)二乙酸根]-双-[二水合铜(II)]，[Cu(CHNO)(HO)]·2HO，是一种基于三唑的双核八面体铜配合物。中心铜原子由位于赤道位置的两个氮原子、1,2,4-三唑环3和5位两个羧酸酯取代基的两个赤道氧原子以及两个水分子的两个轴向氧原子进行六配位。另外两个溶剂水分子通过O-H⋯N和O⋯H-O氢键与标题分子相连。晶体结构由沿轴方向排列的离散超分子链平行堆积而成。 Hirshfeld表面分析表明，对表面接触贡献最大的是H⋯O/O⋯H（53.5%）、H⋯H（28.1%）、O⋯O（6.3%）和H⋯C/C⋯H（6.2%）相互作用。所研究的晶体通过围绕[100]的二次旋转形成孪晶。
