[Cu(SCN)(CH3CN)]_n | 178914-57-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [Cu(SCN)(CH3CN)]_n
• CAS: 178914-57-3
• 化学式: CNS*C₂H₃N*Cu
• 分子量: 162.682
• InChiKey: JHOHDNDWBKUMAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.19
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  46.09
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  [(2-pyridyl-N-(2'-methylthiophenyl)methyleneimine)Cu2(SCN)3] 、 乙腈 以 乙腈 为溶剂， 以83%的产率得到[Cu(SCN)(CH3CN)]_n
  参考文献：
  名称：

  金属不配位的中性离子型咪唑并[1,5- a ]吡啶及其前体中间体铜络合物的第一个结构实例：对催化循环的见解†

  摘要：

  已经合成了三齿席夫碱配体2-吡啶基-N-（2'-甲硫基苯基）亚甲基亚胺L 1的四个铜配合物。所有这些种类，即[L 1 Cu 2（SCN）3 ] n（1），[Cu（SCN）（CH 3 CN）] n（3），[（L 1）Cu（N 3）（Cl） ]（4）和[（L 1）Cu（N 3）（SCN）]（5）已经在结构上表征。复杂1中乙腈促进了铜的环加成（II）结合的SCN -离子为L 1的是排他地和化学计量地形成介离子咪唑并[1,5-一个]吡啶，即，3-（亚氨基Ñ '-2甲硫基苯基）咪唑并[1,2 5- a ]吡啶-1-硫醇盐（2）和硫氰酸根桥连的Cu（I）络合物[Cu（SCN）（CH 3 CN）] n（3）。X射线晶体结构1证实了N 3 S 2和N 2中存在方形锥体Cu（II）和四面体Cu（I）离子。S 2配位环境分别通过硫氰酸根阴离子彼此桥接。在Cu（II）离子键合到一个三齿配体L 1和两个SCN -

  DOI：

  10.1039/c1dt11435b

文献信息

• Tuning the framework formation of copper coordination compounds by using neutral bi and tetradentate flexible pyrazole-based ligands
  作者：Azizolla Beheshti、Arash Lalegani、Azin Noshadian、Giuseppe Bruno、Hadi Amiri Rudbari

  DOI：10.1016/j.poly.2014.08.026

  日期：2015.1

  Two new coordination compounds, [Cu(mu-bbd)(NCS)(2)](n) (1) and [Cu2Cl4(mu,tdmPP)(H2O)(2)] (2), were prepared at room temperature by the reaction of CuX2 (X = Cl, SCN) salts with the flexible linker ligands 1,4-bis(3,5-dimethypyrazol-1-yl)butane (bbd) and 1,1,3,3-tetrakis(3,5-dimethypyrazol-1-yl)propane (tdmpp). The complexes were characterized by elemental analyses, IR spectroscopy and single-crystal X-ray diffraction. In the polymeric structure of 1, the copper(II) ion lies on a center of symmetry within a square-planar trans-CuN4 coordination geometry. The NCS groups are terminally N-bonded to the metal center and the mu-bbd ligand, with a gauche-anti-gauche conformation, acts as a centrosymmetric bridging bidentate ligand, linking the Cu(II) centers into a one-dimensional zigzag chain structure. In contrast to I, complex 2 has a dinuclear structure in which each of the copper(II) ions is five-coordinated in a distorted CuN2Cl2O square-based pyramidal coordination geometry. The neighboring discrete [Cu2Cl4 (mu-tdmPP)center dot(H2O)(2)] molecules are connected by intermolecular O-H center dot center dot center dot Cl hydrogen bonds to form an infinite chain of neutral molecules. The adjacent 1D chains of complex 2 are further extended into a non-covalent 3D network structure by C-H center dot center dot center dot O intermolecular hydrogen bonds. The polymeric structure of [Cu(CH3CN)(mu(3)-SCN)](n) (3) was obtained as an unexpected product in an attempt to synthesize the [Cu(mu-bpp)(SCN)(2)](n) polymer in acetonitrile solution. (C) 2014 Elsevier Ltd. All rights reserved.
• Direct synthesis and crystal structure of the polymeric thiocyanate complexes of copper(I)
  作者：Olga A. Babich、Vladimir N. Kokozay、Vadim A. Pavlenko

  DOI：10.1016/0277-5387(95)00556-0

  日期：1996.8

  The compounds Cu(SCN). CH3CN (1) and [(CH3)(3)NH](+) [Cu-2(SCN)(3)](-) (2) have been synthesized using a direct method of interaction and characterized by X-ray crystallography. The planar Cu2S2 units with the copper-copper distances 3.095 (1) and 2.972 Angstrom (2) form the basis of both structures. Complex 1 consists of the infinite puckered layers with the interlayer distance 6.657 Angstrom. The three-dimensional polymeric anion [Cu-2(SCN)(3)]- in compound 2 comprises two crystallographically independent copper(I) atoms and two bridging thiocyanate groups with different coordinations. Copyright (C) 1996 Elsevier Science Ltd