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Information card for entry 2021756
Preview
| Coordinates | 2021756.cif |
|---|---|
| Structure factors | 2021756.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(thiazole-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)cadmium(II) |
|---|---|
| Formula | C8 H8 Cd N2 O6 S2 |
| Calculated formula | C8 H8 Cd N2 O6 S2 |
| SMILES | C1(=O)c2[n](ccs2)[Cd]2([OH2])(O1)([OH2])OC(=O)c1scc[n]21 |
| 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 | 5.0198 ± 0.0005 Å |
| b | 19.052 ± 0.002 Å |
| c | 6.8982 ± 0.0007 Å |
| α | 90° |
| β | 109.281 ± 0.007° |
| γ | 90° |
| Cell volume | 622.72 ± 0.11 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 | 0.0225 |
| Residual factor for significantly intense reflections | 0.0191 |
| Weighted residual factors for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.0469 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
2021756.cif 2021756.hkl |
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Users of the data should acknowledge the original authors of the
structural data.