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Information card for entry 2021755
Preview
| Coordinates | 2021755.cif |
|---|---|
| Structure factors | 2021755.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)nickel(II) |
|---|---|
| Formula | C8 H8 N2 Ni O6 S2 |
| Calculated formula | C8 H8 N2 Ni O6 S2 |
| SMILES | c1c[n]2c(C(=O)O[Ni]32([OH2])([OH2])OC(=O)c2scc[n]32)s1 |
| Title of publication | Crystal structures and Hirshfeld surface analysis of transition-metal complexes of 1,3-azolecarboxylic acids |
| Authors of publication | Meundaeng, Natthaya; Prior, Timothy John; Rujiwatra, Apinpus |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 5.071 ± 0.0009 Å |
| b | 18.239 ± 0.003 Å |
| c | 6.8383 ± 0.0017 Å |
| α | 90° |
| β | 109.78 ± 0.016° |
| γ | 90° |
| Cell volume | 595.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0276 |
| Residual factor for significantly intense reflections | 0.0223 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0571 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217821 (current) | 2019-08-29 | cif/ hkl/ Adding structures of 2021754, 2021755, 2021756, 2021757, 2021758 via cif-deposit CGI script. |
2021755.cif 2021755.hkl |
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Users of the data should acknowledge the original authors of the
structural data.