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Information card for entry 2021622
Preview
| Coordinates | 2021622.cif |
|---|---|
| Structure factors | 2021622.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[[[di-μ-chlorido-bis[(2-carboxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)cadmium(II)]]-bis{μ-2-[(1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzimidazole-κ^2^<i>N</i>:<i>N</i>'}] dihydrate] |
|---|---|
| Formula | C19 H17 Cd Cl N4 O5 |
| Calculated formula | C19 H15 Cd Cl N4 O4 |
| SMILES | [Cd]123([Cl][Cd]4([Cl]3)([O]=C(O4)c3ccccc3C(=O)O)[n]3c([nH]c4ccccc34)Cn3c[n](cc3)[Cd]34([Cl][Cd]5([O]=C(O5)c5ccccc5C(=O)O)([n]5cn(cc5)Cc5[n]2c2c([nH]5)cccc2)[Cl]3)([O]=C(O4)c2ccccc2C(=O)O)[n]2c([nH]c3ccccc23)Cn2cncc2)([O]=C(O1)c1ccccc1C(=O)O)[n]1cn(cc1)Cc1nc2c([nH]1)cccc2 |
| Title of publication | Effects of two benzenedicarboxylic acids on the construction of Cd^II^ coordination polymers incorporating a flexible N-donor ligand |
| Authors of publication | Li, Xiao-Fei; Cheng, Di; Meng, Xiang-Ru; Yang, Huai-Xia |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 8.5888 ± 0.0017 Å |
| b | 11.372 ± 0.002 Å |
| c | 11.66 ± 0.002 Å |
| α | 64.87 ± 0.03° |
| β | 73.1 ± 0.03° |
| γ | 80.71 ± 0.03° |
| Cell volume | 985.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0746 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215191 (current) | 2019-05-16 | cif/ hkl/ Adding structures of 2021622, 2021623 via cif-deposit CGI script. |
2021622.cif 2021622.hkl |
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