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Information card for entry 2108785
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| Coordinates | 2108785.cif |
|---|---|
| Structure factors | 2108785.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquabis(1,5-dimethyl-4-oxidopyridinium-3-carboxylato)zinc(II) dihydrate |
|---|---|
| Formula | C16 H22 N2 O9 Zn |
| Calculated formula | C16 H22 N2 O9 Zn |
| SMILES | C1=C(C2C(=CN1C)C(=O)O[Zn]1([OH2])(OC(=O)C3C(C(=CN(C=3)C)C)=[O]1)[O]=2)C.O.O |
| Title of publication | Crystal structures of zinc(II) complexes with β-hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering |
| Authors of publication | May, Nóra Veronika; Nys, Kevin; Ching, H. Y. Vincent; Bereczki, Laura; Holczbauer, Tamás; Di Marco, Valerio B.; Bombicz, Petra |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| a | 10.8962 ± 0.0004 Å |
| b | 10.3334 ± 0.0003 Å |
| c | 16.6916 ± 0.0007 Å |
| α | 90° |
| β | 108.435 ± 0.001° |
| γ | 90° |
| Cell volume | 1782.94 ± 0.11 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0284 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for significantly intense reflections | 0.0743 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262344 (current) | 2021-03-02 | cif/ hkl/ Adding structures of 2108783, 2108784, 2108785, 2108786 via cif-deposit CGI script. |
2108785.cif 2108785.hkl |
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Users of the data should acknowledge the original authors of the
structural data.