trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)nickel(II) | 769163-83-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)nickel(II)
• 英文别名: nickel(II)(μ-isoquinoline-3-carboxylate)bis(methanol)；Isoquinoline-3-carboxylate;methanol;nickel(2+)
• CAS: 769163-83-9
• 化学式: C₂₂H₂₀N₂NiO₆
• 分子量: 467.101
• InChiKey: XAPKHZBYGRIRBC-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  0.41
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  147
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  甲醇 、 异喹啉-3-甲酸 、 nickel(II) nitrate hexahydrate 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 以60%的产率得到trans-bis(isoquinoline-3-carboxylato-κ2-N,O)bis(methanol-κO)nickel(II)
  参考文献：
  名称：

  Metal-regulated assemblies of CuII, NiII, and ZnII complexes with isoquinoline-3-carboxylate displaying diverse supramolecular networks

  摘要：

  Three distinct coordination complexes, viz. {[Cu(mu-L)(2)] center dot (H2O)(4)}(n) (1), [Ni(L)(2)(CH3OH)(2)](2), and [Zn(L)(2)(H2O)(2)] center dot (H2O)(2) (3), have been prepared by the reactions of metal nitrates with isoquinoline-3-carboxylic acid (HL). X-ray single-crystal diffraction suggests that 1 is a 1D chain coordination polymer in which the Cu-II ions are connected by carboxylates, whereas complexes 2 and 3 represent discrete mononuclear species. In all the cases, the coordination entities are further organized via hydrogen-bonding interactions to generate multifarious supramolecular networks. Remarkably, a well-resolved 1D water morphology is observed for the first time in the crystalline lattice of 1 along [100], which consists of edge-sharing tetrameric subunits and stabilized by the metal-organic host surroundings. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.04.032

文献信息

• Cobalt(II), nickel(II) and copper(II) complexes of isoquinoline-3-carboxylate
  作者：Nobuo Okabe、Yasunori Muranishi、Mamiko Odoko

  DOI：10.1107/s0108270104012636

  日期：2004.7.15

  The crystal structures of the title complexes, namely trans-bis-(isoquinoline-3-carboxylato-kappa(2) N,O)bis(methanol-kappaO)cobalt(II), [Co(C10H6NO2)(2)(CH3OH)(2)], and the corresponding nickel( II) and copper(II) complexes, [Ni(C10H6NO2)(2)-(CH3OH)(2)] and [Cu(C10H6NO2)(2)(CH3OH)(2)], are isomorphous and contain metal ions at centres of inversion. The three compounds have the same distorted octahedral coordination geometry, and each metal ion is bonded by two quinoline N atoms, two carboxylate O atoms and two methanol O atoms. Two isoquinoline-3-carboxylate ligands lie in trans positions, forming the equatorial plane, and the two methanol ligands occupy the axial positions. The complex molecules are linked together by O-H...O hydrogen bonds between the methanol ligands and neighbouring carboxylate groups.