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Information card for entry 2020906
Preview
| Coordinates | 2020906.cif |
|---|---|
| Structure factors | 2020906.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[diamminediaquacopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ^3^<i>N</i>^1^:<i>N</i>^4^,<i>O</i>-[diamminecopper(II)]-μ-1,2,4-triazol-4-ide-3-carboxylato-κ^3^<i>N</i>^4^,<i>O</i>:<i>N</i>^1^] dihydrate] |
|---|---|
| Formula | C3 H11 Cu N5 O4 |
| Calculated formula | C3 H11 Cu N5 O4 |
| SMILES | [Cu]12([n]3c(nn([Cu]([NH3])([OH2])(n4nc5[n]([Cu]6([NH3])(OC5=O)([n]5c(nn([Cu]([NH3])([OH2])([OH2])[NH3])c5)C(=O)O6)[NH3])c4)([NH3])[OH2])c3)C(=O)O1)([NH3])(n1c(nnc1)C(O2)=O)[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 | 7.2183 ± 0.0014 Å |
| b | 7.4079 ± 0.0015 Å |
| c | 9.887 ± 0.002 Å |
| α | 72.45 ± 0.03° |
| β | 68.82 ± 0.03° |
| γ | 62.74 ± 0.03° |
| Cell volume | 432.3 ± 0.2 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1392 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205307 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020905, 2020906, 2020907 via cif-deposit CGI script. |
2020906.cif 2020906.hkl |
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