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Information card for entry 2020905
Preview
Coordinates | 2020905.cif |
---|---|
Structure factors | 2020905.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(μ-1,2,4-triazol-4-ide-3-carboxylato)-κ^3^<i>N</i>^2^,<i>O</i>:<i>N</i>^1^;κ^3^<i>N</i>^1^:<i>N</i>^2^,<i>O</i>-bis[triamminenickel(II)] tetrahydrate |
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Formula | C6 H28 N12 Ni2 O8 |
Calculated formula | C6 H28 N12 Ni2 O8 |
SMILES | [Ni]12(OC(=O)c3n1[n]([Ni]1(OC(=O)c4n1[n]2cn4)([NH3])([NH3])[NH3])cn3)([NH3])([NH3])[NH3].O.O.O.O |
Title of publication | Complexes of nickel(II) and copper(II) with 1,2,4-triazole-3-carboxylic acid and of cobalt(III) with 3-amino-1,2,4-triazole-5-carboxylic acid |
Authors of publication | Liu, Feng-Yi; Zhou, Dong-Mei; Zhao, Xiao-Lan; Kou, Jun-Feng |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 11 |
Pages of publication | 1010 - 1016 |
a | 7.1226 ± 0.0014 Å |
b | 9.0134 ± 0.0018 Å |
c | 9.1203 ± 0.0018 Å |
α | 103.16 ± 0.03° |
β | 107.48 ± 0.03° |
γ | 106.69 ± 0.03° |
Cell volume | 502.4 ± 0.3 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 | 0.0294 |
Residual factor for significantly intense reflections | 0.0275 |
Weighted residual factors for significantly intense reflections | 0.07 |
Weighted residual factors for all reflections included in the refinement | 0.0711 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
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/2020905.html
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