Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020905
Preview
| Coordinates | 2020905.cif |
|---|---|
| Structure factors | 2020905.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| 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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020905.cif 2020905.hkl |
| 205307 | 2018-01-17 | cif/ hkl/ Adding structures of 2020905, 2020906, 2020907 via cif-deposit CGI script. |
2020905.cif 2020905.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.