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Information card for entry 2312571
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| Coordinates | 2312571.cif |
|---|---|
| Structure factors | 2312571.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraaquabis(3-carboxypropionato)nickel(II) |
|---|---|
| Formula | C8 H14 Ni O12 |
| Calculated formula | C8 H14 Ni O12 |
| Title of publication | Further evaluation of the shape of atomic Hirshfeld surfaces: M...H contacts and homoatomic bonds. |
| Authors of publication | Pinto, Camila B.; Dos Santos, Leonardo H. R.; Rodrigues, Bernardo L. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 9 |
| a | 5.178 ± 0.0002 Å |
| b | 7.3254 ± 0.0002 Å |
| c | 9.1449 ± 0.0004 Å |
| α | 108.423 ± 0.003° |
| β | 104.583 ± 0.003° |
| γ | 92.929 ± 0.003° |
| Cell volume | 315.25 ± 0.02 Å3 |
| Cell temperature | 298.15 K |
| Ambient diffraction temperature | 298.15 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0209 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0429 |
| Weighted residual factors for all reflections included in the refinement | 0.0438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1641 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294066 (current) | 2024-08-09 | cif/ hkl/ Adding structures of 2312569, 2312570, 2312571, 2312572 via cif-deposit CGI script. |
2312571.cif 2312571.hkl |
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Users of the data should acknowledge the original authors of the
structural data.