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Information card for entry 2225024
Preview
Coordinates | 2225024.cif |
---|---|
Structure factors | 2225024.hkl |
Original IUCr paper | HTML |
Chemical name | Octaaquabis(μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato)tricopper(II) tetrahydrate |
---|---|
Formula | C10 H26 Cu3 N4 O20 |
Calculated formula | C10 H26 Cu3 N4 O20 |
SMILES | c12cc3C(O[Cu]4(n3[n]2[Cu](OC1=O)([OH2])([OH2])[OH2])(n1c(cc2C(=O)O[Cu]([n]12)([OH2])([OH2])[OH2])C(=O)O4)([OH2])[OH2])=O.O.O.O.O |
Title of publication | Octaaquabis(μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato)tricopper(II) tetrahydrate |
Authors of publication | Li, Zhi-Gang; Li, Shao-Ai; Liu, De-Quan; Huang, Yi-Hua; Xu, Jing-Wei |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 2 |
Pages of publication | m216 |
a | 8.9455 ± 0.0006 Å |
b | 9.1018 ± 0.0007 Å |
c | 9.1125 ± 0.0007 Å |
α | 103.485 ± 0.001° |
β | 90.924 ± 0.001° |
γ | 117.505 ± 0.001° |
Cell volume | 633.31 ± 0.08 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0395 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.0922 |
Weighted residual factors for all reflections included in the refinement | 0.0951 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2225024.html
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Users of the data should acknowledge the original authors of the
structural data.