cobalt(II) sulfate hexahydrate {Co((2)H2O)6}SO4, monoclinic | 139383-66-7

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属有机体
• 英文名称: cobalt(II) sulfate hexahydrate {Co((2)H2O)6}SO4, monoclinic
• 英文别名: cobalt(II) sulfate hexahydrate
• CAS: 139383-66-7
• 化学式: CoH₁₂O₆*O₄S
• 分子量: 275.053
• InChiKey: DAYYOITXWWUZCV-CKQGYFMESA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  重水 、 cobalt(II) sulfate 以 重水 、 氘代硫酸 为溶剂， 生成 cobalt(II) sulfate hexahydrate {Co((2)H2O)6}SO4, monoclinic 、 cobalt(II) sulfate 7-deuterate 、 cobalt(II) sulfate 7-deuterate
  参考文献：
  名称：

  The experimental electron density in monoclinic cobalt sulfate hexahydrate, CoSO₄.6D₂O, at 25 K

  摘要：

  The electron density in CoSO4.6D2O has been determined at 25 K by multipole refinement against single-crystal X-ray intensity data. Hydrogen positional and displacement parameters have been taken from a refinement using single-crystal neutron data. The influence of superposition on the total deformation density has been assessed by calculating the densities separately from the deformation functions of the individual constituents of the structure. The deformation density is significantly distorted from octahedral symmetry for the two crystallographically independent Co2+ ions, although the water O-atom arrangement around them is close to octahedral in both cases. The individual deformation densities for the six water molecules show clear polarization effects in the oxygen lone-pair region, which correspond to the respective coordination modes, ranging from trigonal planar to tetrahedral. The results are compared with those of similar studies on both tetragonal and monoclinic NiSO4.6(H,D)2O. Crystal data: cobalt(II) sulfate hexahydrate (-d12), CoSO4.6D2O, M(r) = 275.15, monoclinic, C2/c, a = 10.006 (5), b = 7.252 (4), c = 24.122 (12) angstrom, beta = 98.96 (4)-degrees, V = 1729.0 (9) angstrom3, Z = 8, D(x) = 2.03 g cm-3; lambda(Mo Kalpha) = 0.71073 angstrom, mu = 29.90 cm -1, F(000) = 1080, T = 25 K, R(F) = 0.0 1 86 for 4676 observed unique reflections up to [(sintheta)/lambda]max = 0.995 angstrom-1 (X-ray); R(F) = 0.0407 for 3963 observed reflections up to [(sin theta)/lambda]max = 0.9 1 0 angstrom-1 (neutron).

  DOI：

  10.1107/s0108768192008991