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Information card for entry 2311594
Preview
| Coordinates | 2311594.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Triaqua(4-chloropyridine-2,6-dicarboxylato)nickel(II) |
|---|---|
| Formula | C7 H8 Cl N Ni O7 |
| Calculated formula | C7 H8 Cl N Ni O7 |
| Title of publication | Zn and Ni complexes of pyridine-2,6-di-carboxyl-ates: crystal field stabilization matters! |
| Authors of publication | Kremer, Marius; Englert, Ulli |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | Pt 6 |
| Pages of publication | 903 - 911 |
| a | 9.544 ± 0.002 Å |
| b | 9.544 ± 0.002 Å |
| c | 23.361 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2127.9 ± 0.8 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1245 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311594.cif |
| 246005 | 2019-12-25 | cif/ Adding structures of 2311590, 2311591, 2311592, 2311593, 2311594, 2311595 via cif-deposit CGI script. |
2311594.cif |
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Users of the data should acknowledge the original authors of the
structural data.