Xie Li-Xia, Li Xin, Xie Pu-Hui, Jin Qiu
College of Sciences, Henan Agricultural University, Zhengzhou, Henan 450002, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 15;65(Pt 8):m928-9. doi: 10.1107/S1600536809026993.
In the title compound, Cu(C(4)HN(3)O(4))(H(2)O)(3)[Cu(2)(C(4)HN(3)O(4))(2)(H(2)O)(6)], both monomeric and dimeric mol-ecules are present in the solid state. In the monomeric compound, the Cu(II) atom is five-coordinated in a square-pyramidal configuration by one O atom and one N atom from one 1H-1,2,4-triazole-3,5-dicarboxyl-ate (TZDCA(2-)) ligand and three O atoms from water mol-ecules. In the centrosymmetric binuclear complex, each Cu(II) atom is six-coordinated in an octa-hedral geometry by one O atom and one N atom from one TZDCA(2-) ligand and four O atoms from water mol-ecules, two of which bridge the Cu(II) atoms. In the structure, there are intra-molecular O-H⋯O and N-H⋯O hydrogen bonds, and in the crystal, inter-molecular O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds link symmetry-related mol-ecules, forming a three-dimensional supra-molecular structure.
在标题化合物[Cu(C₄HN₃O₄)(H₂O)₃]₂[Cu₂(C₄HN₃O₄)₂(H₂O)₆]中，固态下同时存在单体和二聚体分子。在单体化合物中，Cu(II)原子通过来自一个1H-1,2,4-三唑-3,5-二羧酸根（TZDCA²⁻）配体的一个O原子和一个N原子以及来自水分子的三个O原子以四方锥构型进行五配位。在中心对称的双核配合物中，每个Cu(II)原子通过来自一个TZDCA²⁻配体的一个O原子和一个N原子以及来自水分子的四个O原子以八面体几何构型进行六配位，其中两个水分子桥连Cu(II)原子。在该结构中，存在分子内的O—H⋯O和N—H⋯O氢键，并且在晶体中，分子间的O—H⋯O、O—H⋯N和N—H⋯O氢键连接对称相关的分子，形成三维超分子结构。
