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Information card for entry 2108783
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| Coordinates | 2108783.cif |
|---|---|
| Structure factors | 2108783.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis(1-methyl-4-oxidopyridinium-3-carboxylato)zinc(II) |
|---|---|
| Formula | C14 H16 N2 O8 Zn |
| Calculated formula | C14 H16 N2 O8 Zn |
| SMILES | O1[Zn]2(OC(=O)C3C(C=CN(C=3)C)=[O]2)([O]=C2C=CN(C=C2C1=O)C)([OH2])[OH2] |
| 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 | 7.2924 ± 0.0005 Å |
| b | 7.445 ± 0.0005 Å |
| c | 8.0936 ± 0.0006 Å |
| α | 97.966 ± 0.007° |
| β | 103.385 ± 0.007° |
| γ | 115.659 ± 0.005° |
| Cell volume | 370.76 ± 0.05 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 | 0.0292 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.164 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
2108783.cif 2108783.hkl |
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Users of the data should acknowledge the original authors of the
structural data.