[manganese(II)((1,3,4-thiadiazole-2,5-diyldithio)diacetate)(4,4'-bipyridine)(H2O)] | 1012074-39-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [manganese(II)((1,3,4-thiadiazole-2,5-diyldithio)diacetate)(4,4'-bipyridine)(H2O)]
• 英文别名: Mn(2,5-bis(carboxymethylmercapto)-1,3,4-thiadiazole(2-))(4,4'-bipyridine)(H2O)；[Mn(II)(tzda)(4,4'-bipy)(H2O)]；Mn(bct)(4,4'-bpy)(H2O)
• CAS: 1012074-39-3
• 化学式: C₆H₄N₂O₄S₃*C₁₀H₈N₂*H₂O*Mn
• 分子量: 493.447
• InChiKey: PLJPTSIQQBJCKV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -0.46
• 重原子数：
  29.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  163.32
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  [manganese(II)((1,3,4-thiadiazole-2,5-diyldithio)diacetate)(4,4'-bipyridine)(H2O)] 以 neat (no solvent) 为溶剂， 生成 [Mn(tzda)(4,4'-bipy)]
  参考文献：
  名称：

  Hydrothermal Synthesis, Crystal Structure and Magnetic Property of a Novel 3D Coordinated Polymer [Mn(tzda)(4,4′‐bipy)(H₂O)] _n

  摘要：

  A novel 3D coordination polymer [Mn(tzda)(4,4 '-bipy)(H2O)](n) (1) of mixed ligands, (1,3,4-thiadiazole-2,5-diyldithio)diacetic acid (H(2)tzda) and 4,4 '-bipyridine, has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction and IR spectra. Complex I crystallizes in. the orthorhombic space group Pbca with a = 18.1657(9)angstrom, b = 9.0882(5)angstrom, c = 22.9333(12)angstrom. In the structure, each Mn(II) ion is in a distorted octahedral coordination geometry, three among four coordination sites of the equatorial plane are occupied by the carboxylate oxygen atoms and the remaining site is occupied by the water molecule while the apical positions are occupied by two nitrogen atoms from two bipy molecules. The six-coordinated Mn ions are interlinked by flexible tzda ligands to form layers, which are sustained by rigid 4,4 '-bipy ligands into a 3D open framework. The magnetic property of 1 was also investigated and the magnetic susceptibility data were rationally fitted with J = -0.103 cm(-1), g = 2.09, zJ ' = -0.02 cm(-1), showing weakly antiferromagnetic interactions among Mn(II) ions in 1.

  DOI：

  10.1080/15533170701316452
• 作为产物：
  描述：

  4,4'-联吡啶 、 manganese(II) chloride tetrahydrate 、 2,2'-[1,3,4-噻二唑-2,5-二基二(硫代)]二-乙酸 在 NaOH 作用下， 以 水 为溶剂， 以38%的产率得到[manganese(II)((1,3,4-thiadiazole-2,5-diyldithio)diacetate)(4,4'-bipyridine)(H2O)]
  参考文献：
  名称：

  Hydrothermal Synthesis, Crystal Structure and Magnetic Property of a Novel 3D Coordinated Polymer [Mn(tzda)(4,4′‐bipy)(H₂O)] _n

  摘要：

  A novel 3D coordination polymer [Mn(tzda)(4,4 '-bipy)(H2O)](n) (1) of mixed ligands, (1,3,4-thiadiazole-2,5-diyldithio)diacetic acid (H(2)tzda) and 4,4 '-bipyridine, has been hydrothermally synthesized and characterized by single-crystal X-ray diffraction and IR spectra. Complex I crystallizes in. the orthorhombic space group Pbca with a = 18.1657(9)angstrom, b = 9.0882(5)angstrom, c = 22.9333(12)angstrom. In the structure, each Mn(II) ion is in a distorted octahedral coordination geometry, three among four coordination sites of the equatorial plane are occupied by the carboxylate oxygen atoms and the remaining site is occupied by the water molecule while the apical positions are occupied by two nitrogen atoms from two bipy molecules. The six-coordinated Mn ions are interlinked by flexible tzda ligands to form layers, which are sustained by rigid 4,4 '-bipy ligands into a 3D open framework. The magnetic property of 1 was also investigated and the magnetic susceptibility data were rationally fitted with J = -0.103 cm(-1), g = 2.09, zJ ' = -0.02 cm(-1), showing weakly antiferromagnetic interactions among Mn(II) ions in 1.

  DOI：

  10.1080/15533170701316452

文献信息

• Synthesis, structures, and physical properties of metal flexible dicarboxylate frameworks with dipyridyl coligand
  作者：Dong-Xu Xue、Wei-Xiong Zhang、Xiao-Ming Chen

  DOI：10.1016/j.molstruc.2007.07.016

  日期：2008.4

  Five new metal-organic frameworks [Zn(bct)(4,4'-bipy)] (1) (H(2)bct = 2,5-bis(carboxymethylmercapto)- 1,3,4-thiadiazole acid; 4,4'-bipy = 4,4'-bipyridine) [Cd(bct)(H2O)(4,4'-bipy)(0.5)] (2), as well as three isostructural compounds, [M(bct)(H2O)(4,4'-bipy)] [M = Zn (3), Mn (4), Co (5)], were obtained by reactions of the corresponding metal salts with a flexible dicarboxylic acid, H(2)bct and 4,4'-bipy, and their structures were determined by single-crystal X-ray diffraction. The results reveal that 1 features a two-dimensional (2-D) layer structure consisting of one-dimensional (1-D) Zn-bct chain and 4,4'-bipy, while 2 has 2-D rectangular-grid layers with the bct carboxylate groups adopting similar coordination mode in 1 but different conformations in ligating Cd(II) ions, which is inserted into 4,4'-bipy. Additionally, there exist pi-pi stacking and intermolecular hydrogen-bonding interactions in 1 and 2, respectively, forming 3-D supramolecular structures. In 3-5, undulating 2-D metal-bct layer structures are formed with another coordination mode of bet carboxylate groups, which are further extended by 4,4'-bipy into 3-D structures. The luminescence properties of 1-3 were investigated. Low-temperature magnetic data indicate weakly antiferromagnetic exchange in 4 and 5. (C) 2007 Elsevier B.V. All rights reserved.