[Cr(1,4,8,11-tetraazacyclotetradecane)(CC-3-thiophene)2][Ni(1,3-dithiole-4,5-dithiolate)2] | 1190628-64-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: [Cr(1,4,8,11-tetraazacyclotetradecane)(CC-3-thiophene)2][Ni(1,3-dithiole-4,5-dithiolate)2]
• 英文别名: [CrCyclam(C2-3-thiophene)2][Ni(mdt)2]；chromium(3+);1,3-dithiole-4,5-dithiolate;3-ethynylthiophene;nickel(3+);1,4,8,11-tetrazacyclotetradecane
• CAS: 1190628-64-8
• 化学式: C₆H₄NiS₈*C₂₂H₃₀CrN₄S₂
• 分子量: 857.951
• InChiKey: ASRXRCNOXAHRSO-UHFFFAOYSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  5.79
• 重原子数：
  44
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  210
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  tetrabutylammonium bis(1,3-dithiol-4,5-dithiolato)niccolate(III) 、 [Cr(1,4,8,11-tetraazacyclotetradecane)(CC-3-thiophene)2]OTf*H2O 以 1,2-二氯乙烷 、 氯苯 为溶剂， 生成 [Cr(1,4,8,11-tetraazacyclotetradecane)(CC-3-thiophene)2][Ni(1,3-dithiole-4,5-dithiolate)2]
  参考文献：
  名称：

  Chromium Acetylide Complex Based Ferrimagnet and Weak Ferromagnet

  摘要：

  The crystal structures and magnetic properties of new molecule-based magnets, [CrCyclam(C C-3-thiophene)(2)][Ni(mdt)(2)] (1) and [CrCyclam(C C-Ph)(2)][Ni(mdt)(2)](H2O) (2) (Cyclam = 1,4,8,11-tetraazacyclotetradecane, mdt = 1,3-dithiole-4,5-dithiolate), are reported. The crystal structures of both compounds are characterized by ferrimagnetic chains of alternately stacked [CrCyclam(C C-R)](+) cations and [Ni(mdt)(2)](-) anions with intrachain exchange interactions of 2J = -6.1 K in 1 and -5.7 K in 2 (H = -2J Sigma S-i(i)center dot Si+1). The material 1 exhibits ferrimagnetic transition at 2.3 K owing to weak interchain antiferromagnetic interactions between cations and anions. In the case of 2, cations in adjacent ferrimagnetic chains are bridged by a water molecule, resulting in an interchain antiferromagnetic coupling. Despite a centrosymmetry of a whole crystal of 2, one bridging water molecule occupies only one of the two centrosymmetric sites and breaks a local centrosymmetry between adjacent cations. The interchain antiferromagnetic interaction and Dzyaloshinsky-Moriya interaction originated from the local symmetry breakdown of 2 bring a weak-ferromagnetic transition at 3.7 K with a coercive force of less than 0.8 mT, followed by the second magnetic phase transition at 2.9 K. Below this temperature, the coercive force rapidly increases from 1 to 11.8 mT as the temperature decreases from 2.9 to 1.8 K, while the remanent magnetization monotonically increases from 0.008 mu(B) at 3.6 K to 0.12 mu(B) at 1.8 K.

  DOI：

  10.1021/ic901295d