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Information card for entry 2221853
Preview
Coordinates | 2221853.cif |
---|---|
Structure factors | 2221853.hkl |
Original IUCr paper | HTML |
Chemical name | μ-Biphenyl-3,3',4,4'-tetracarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^3'^- bis[triaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate |
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Formula | C36 H46 N4 Ni2 O20 |
Calculated formula | C36 H46 N4 Ni2 O20 |
SMILES | C(=O)(c1c(ccc(c1)c1ccc(c(C(=O)O[Ni]2([n]3c(c4[n]2cccc4)cccc3)([OH2])([OH2])[OH2])c1)C(=O)[O-])C(=O)[O-])O[Ni]1([n]2c(c3[n]1cccc3)cccc2)([OH2])([OH2])[OH2].O.O.O.O.O.O |
Title of publication | μ-Biphenyl-3,3',4,4'-tetracarboxylato-κ^2^<i>O</i>^3^:<i>O</i>^3'^-bis[triaqua(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II)] hexahydrate |
Authors of publication | Zhou, Dong; Shao, Min; He, Xiang; Zhao, Yongmei; Zhu, Shourong |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 5 |
Pages of publication | m562 - m563 |
a | 7.5126 ± 0.0014 Å |
b | 12.088 ± 0.002 Å |
c | 12.285 ± 0.002 Å |
α | 105.445 ± 0.002° |
β | 98.075 ± 0.002° |
γ | 92.162 ± 0.003° |
Cell volume | 1061.4 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0938 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for significantly intense reflections | 0.15 |
Weighted residual factors for all reflections included in the refinement | 0.1721 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
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/2221853.html
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