[Nd(2,2'-bipyrimidine)(NO3)2(H2O)4][Fe(2,2'-bipyrimidine)(CN)4] | 1145754-98-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三唑并吡啶类
• 英文名称: [Nd(2,2'-bipyrimidine)(NO3)2(H2O)4][Fe(2,2'-bipyrimidine)(CN)4]
• CAS: 1145754-98-8
• 化学式: C₈H₁₄N₆NdO₁₀*C₁₄H₈FeN₆
• 分子量: 814.578
• InChiKey: BQHBIEVEBBAMRO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  neodymium(III) nitrate hexahydrate 、 2 2'-联嘧啶 、 PPh4[iron(III)(2,2'-bipyridine)(CN)4] * water 以 水 、 乙腈 为溶剂， 以90%的产率得到[Nd(2,2'-bipyrimidine)(NO3)2(H2O)4][Fe(2,2'-bipyrimidine)(CN)4]
  参考文献：
  名称：

  New 3d–4f supramolecular systems constructed by [Fe(bipy)(CN)4]− and partially blocked lanthanide cations

  摘要：

  The reaction of acetonitrile (1-5) and mixed acetonitrile/water 1:1 (6-9) solutions containing the cyanide-bearing [Fe(bipy)(CN)(4)](-) building block (bipy = 2,2'-bipyridine) and the partially blocked [Ln(bpym)](3+) cation (Ln = lanthanide trivalent cation and bpym = 2,2'-bipyrimidine) has afforded two new families of 3d-4f supramolecular assemblies of formula [Ln(bpym)(NO3)(2)(H2O)(3)][Fe(bipy)(CN)(4)] center dot H2O center dot CH3CN [Ln = Sm (1), Gd (2), Tb (3), Dy (4) and Ho (5)] and [Ln(bpym)(NO3)(2)(H2O)(4)][Fe(bipy)(CN)(4)] [Ln = Pr (6), Nd (7), Sm (8), Gd (9)]. They crystallize in the P2(1)/c (1-5) and P2/c (6-9) space groups and their structures are made up of [Fe(bipy)(CN)(4)](-) anions (1-9) and [Ln(bpym)(NO3)(2)(H2O)(n)](+) cations [n = 3 (1-5) and 4 (6-9)] with uncoordinated water and acetonitrile molecules (1-5) which are interlinked through an extensive network of hydrogen bonds and pi-pi stacking into three-dimensional motifs. Both families have in common the occurrence of the low-spin iron(III) unit [Fe(bipy)(CN)(4)](-) where two bipy-nitrogen and four cyanide-carbon atoms build a somewhat distorted octahedral surrounding around the iron atom [Fe-N = 1.980(3)-1.988(3) angstrom (1-5) and 1.988(2)-1.992(2) angstrom (6-9): Fe-C=1.904(5)-1.952(4)angstrom (1-5) and 1.911(2)-1.948(3)angstrom (6-9)]. The main structural difference between both families concerns the environment of the lanthanide atom which is nine-(1-5)/10-coordinated (6-9) with a chelating bpym, two bidentate nitrate and three (1-5)/four (6-9) water molecules building distorted monocapped (1-5)/bicapped (6-9) square antiprisms. This different lanthanide environment is at the origin of the different hydrogen bonding pattern of the two families of compounds. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2008.12.032