[Co(5-(pyrimidyl)tetrazolate)(μ1,3-N3)(H2O)]n | 1246287-35-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: [Co(5-(pyrimidyl)tetrazolate)(μ1,3-N3)(H2O)]n
• 英文别名: [Co(pmtz)(μ1,3-N3)(H2O)]n
• CAS: 1246287-35-3
• 化学式: C₅H₃N₆*Co*H₂O*N₃
• 分子量: 266.148
• InChiKey: UBUDMYGKJXMOFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.68
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  168.75
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  cobalt(II) nitrate hexahydrate 、 2-氰基嘧啶 、 sodium azide 以 水 为溶剂， 以75%的产率得到[Co(5-(pyrimidyl)tetrazolate)(μ1,3-N3)(H2O)]n
  参考文献：
  名称：

  Mixed Azide and 5-(Pyrimidyl)tetrazole Bridged Co(II)/Mn(II) Polymers: Synthesis, Crystal Structures, Ferroelectric and Magnetic Behavior

  摘要：

  The reaction of pyrimidine-2-carbonitrile, NaN3 in the presence of Co(NO3)(2)center dot 6H(2)O or MnCl2 center dot 4H(2)O leads to the formation of complexes [Co(pmtz)(mu(1,3)-N-3)(H2O)](n) (1) and [Mn(pmtz)(mu(1,3)-N-3)(H2O)](n) (2) respectively, under hydrothermal condition [pmtz =5-(pyrimidyl)tetrazolate]. These two complexes have been fully characterized by single crystal X-ray diffraction. Complex 1 crystallizes in a non-centrosymmetric space group Aba2 in the orthorhombic system and is found to exhibit ferroelectric behavior, whereas complex 2 crystallizes in the P2(1)/c space group in the monoclinic system. Variable temperature magnetic characterizations in the temperature range of 2-300 K indicate that complex 1 is a canted antiferromagnet (weak ferromagnet) with T-c = 15.9 K. Complex 1 represents a unique example of a multiferroic coordination polymer containing tetrazole as a co-ligand. Complex 2 is a one-dimensional chain of Mn(II) bridged by a well-known antiferromagnetic coupler end-to-end azido ligand. In contrast to the role played by the end-to-end azido pathway in most of the transition metal complexes, complex 2 showed unusual ferromagnetic behavior below 40 K because of spin canting.

  DOI：

  10.1021/ic101213q