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Information card for entry 2243763
Preview
| Coordinates | 2243763.cif |
|---|---|
| Structure factors | 2243763.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[diaquadi-μ-hydroxido-tetrakis(μ-pyridine-3-carboxylato <i>N</i>-oxide)tricopper(II)] |
|---|---|
| Formula | C24 H22 Cu3 N4 O16 |
| Calculated formula | C24 H22 Cu3 N4 O16 |
| SMILES | [Cu]1(OC(=O)c2cn(=O)ccc2)([OH][Cu]2(OC(=[O][Cu](OC(=O)c3cn(=O)ccc3)([OH]2)[OH2])c2cn(=O)ccc2)OC(=[O]1)c1cn(=O)ccc1)[OH2] |
| Title of publication | A redetermination of the structure and Hirshfeld surface analysis of poly[diaquadi-μ-hydroxido-tetrakis(μ-nicotinato <i>N</i>-oxide)tricopper(II)] |
| Authors of publication | Mirzaei, Masoud; Bazargan, Maryam; Ebtehaj, Pouria; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 3 |
| Pages of publication | 309 - 313 |
| a | 7.8669 ± 0.0017 Å |
| b | 9.71 ± 0.002 Å |
| c | 10.424 ± 0.002 Å |
| α | 97.016 ± 0.003° |
| β | 110.701 ± 0.003° |
| γ | 109.049 ± 0.003° |
| Cell volume | 678.2 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0249 |
| Residual factor for significantly intense reflections | 0.0234 |
| Weighted residual factors for significantly intense reflections | 0.0646 |
| Weighted residual factors for all reflections included in the refinement | 0.0654 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262298 (current) | 2021-02-27 | cif/ hkl/ Adding structures of 2243763 via cif-deposit CGI script. |
2243763.cif 2243763.hkl |
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Users of the data should acknowledge the original authors of the
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