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Information card for entry 4517094
Preview
| Coordinates | 4517094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 Cl2 N8 Ni O2 |
|---|---|
| Calculated formula | C12 H16 Cl2 N8 Ni O2 |
| SMILES | c12c3[nH]cc[n]3[Ni]3([n]1cc[nH]2)([n]1c(c2[nH]cc[n]32)[nH]cc1)([OH2])[OH2].[Cl-].[Cl-] |
| Title of publication | Syntheses and Crystal Structures of Metal Complexes with 2,2′-Biimidazole-like Ligand and Chloride: Investigation of X−H···Cl (X = N, O, and C) Hydrogen Bonding and Cl−π (imidazolyl) Interactions |
| Authors of publication | Zhong, Yong-Rui; Cao, Man-Li; Mo, Hao-Jun; Ye, Bao-Hui |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 2282 |
| a | 8.188 ± 0.005 Å |
| b | 8.672 ± 0.005 Å |
| c | 14.513 ± 0.006 Å |
| α | 90° |
| β | 121.31 ± 0.02° |
| γ | 90° |
| Cell volume | 880.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0352 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303212 (current) | 2025-11-06 | Correct the '_refine_diff_density_rms' data values in entries 4517094-4517096 The values were corrected by removing the extra text that was incorrectly added during the original deposition. The removed text belonged to different data blocks from the original file. These blocks were later on deposited as COD entries 4519516-4519518. |
4517094.cif |
| 301843 | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517094.cif |
| 239738 | 2019-11-24 | cif/ Adding structures of 4517094, 4517095, 4517096 via cif-deposit CGI script. |
4517094.cif |
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Users of the data should acknowledge the original authors of the
structural data.