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Information card for entry 7053100
Preview
| Coordinates | 7053100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H58 N4 Ni O24 P6 |
|---|---|
| Calculated formula | C15 H58 N4 Ni O24 P6 |
| SMILES | C1(C)(O)P(=O)(O[Ni]23(OP1(=O)O)(OP(=O)(C(C)(O)P(=O)(O)O2)O)OP(=O)(C(C)(O)P(=O)(O)O3)O)O.C[NH2+]C.C[NH+](C)C.O.C[NH2+]C.C[NH2+]C.O.O |
| Title of publication | Mixed-solvothermal synthesis, structures, luminescent and surface photovoltage properties of four new transition metal diphosphonates with a 3D supramolecular structure |
| Authors of publication | Tian, Hui; Zhu, Yan-Yu; Sun, Zhen-Gang; Tong, Fei; Zhu, Jiang; Chu, Wei; Sun, Shou-Hui; Zheng, Ming-Jing |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2013 |
| Journal volume | 37 |
| Journal issue | 1 |
| Pages of publication | 212 |
| a | 16.6093 ± 0.0007 Å |
| b | 16.6093 ± 0.0007 Å |
| c | 51.213 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 12235.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0654 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1496 |
| Weighted residual factors for all reflections included in the refinement | 0.1666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053100.cif |
| 180085 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/31. |
7053100.cif |
| 90094 | 2013-11-17 | cif/ Adding structures of 7053098, 7053099, 7053100, 7053101 via cif-deposit CGI script. |
7053100.cif |
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Users of the data should acknowledge the original authors of the
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