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Information card for entry 2241358
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| Coordinates | 2241358.cif |
|---|---|
| Structure factors | 2241358.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexaaquanickel(II) bis(6-oxo-1,6-dihydropyridine-3-carboxylate) |
|---|---|
| Formula | C12 H20 N2 Ni O12 |
| Calculated formula | C12 H20 N2 Ni O12 |
| SMILES | C(=O)([O-])c1ccc(=O)[nH]c1.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(=O)ccc(c[nH]1)C(=O)[O-] |
| Title of publication | The crystal structure of a new polymorph of hexaaquanickel(II) bis(6-oxo-1,6-dihydropyridine-3-carboxylate) |
| Authors of publication | Pérez-Aguirre, Rubén; Pérez-Yáñez, Sonia; Beobide, Garikoitz; Castillo, Oscar; Gutiérrez-Zorrilla, Juan Manuel; Luque, Antonio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | m238 - m239 |
| a | 6.262 ± 0.0005 Å |
| b | 7.1053 ± 0.0007 Å |
| c | 10.7101 ± 0.001 Å |
| α | 102.461 ± 0.008° |
| β | 96.754 ± 0.007° |
| γ | 114.823 ± 0.008° |
| Cell volume | 410.49 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241358.cif 2241358.hkl |
| 170592 | 2015-11-29 | cif/ hkl/ Adding structures of 2241358 via cif-deposit CGI script. |
2241358.cif 2241358.hkl |
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Users of the data should acknowledge the original authors of the
structural data.