Ivashkevich Ludmila S, Lyakhov Alexander S, Gaponik Pavel N, Degtyarik Michail M, Ivashkevich Oleg A, Tiutiunnikov Sergey I, Efimov Vadim V
Physico-Chemical Research Institute, Belarusian State University, Leningradskaya Street 14, Minsk 220050, Belarus.
Acta Crystallogr C. 2006 Dec;62(Pt 12):m607-9. doi: 10.1107/S0108270106043125. Epub 2006 Nov 22.
The crystal structure of the polymeric title complex, [CuCl2(C3H6N4)]n, has been solved from laboratory X-ray powder diffraction data collected at room temperature. The structural model obtained was refined with the Rietveld method using geometric soft restraints. There are two Cu atoms, two Cl atoms and one 1,5-dimethyltetrazole ligand in the asymmetric unit. Both Cu atoms lie on inversion centres and adopt essentially elongated octahedral coordination. Within the octahedra, the elongated axial positions are occupied by Cl atoms, while two Cl and two N atoms (N3 and N4 of the tetrazole ring) are in equatorial sites. Each Cl atom forms an asymmetric bridge between neighbouring Cu atoms, which are also bridged via the N3-N4 bond of the tetrazole ring. These bridges result in the formation of polymeric chains, running along the a axis, with weak C-H...Cl hydrogen bonds crosslinking the chains.
通过在室温下收集的实验室X射线粉末衍射数据,解析出了聚合物标题配合物[CuCl₂(C₃H₆N₄)]ₙ的晶体结构。使用几何软约束,通过Rietveld方法对所得结构模型进行了精修。不对称单元中有两个铜原子、两个氯原子和一个1,5-二甲基四唑配体。两个铜原子均位于对称中心上,并采用基本拉长的八面体配位。在八面体内,拉长的轴向位置由氯原子占据,而两个氯原子和两个氮原子(四唑环的N3和N4)处于赤道位置。每个氯原子在相邻的铜原子之间形成一个不对称桥,这些铜原子也通过四唑环的N3-N4键相连。这些桥导致形成沿a轴延伸的聚合物链,链间通过弱C-H...Cl氢键交联。