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Information card for entry 2020254
Preview
| Coordinates | 2020254.cif |
|---|---|
| Structure factors | 2020254.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[1-cyanomethyl-1,4-diazoniabicyclo[2.2.2]octane [[dichloridocadmium(II)]-μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] monohydrate] |
|---|---|
| Formula | C10 H17 Cd Cl2 N3 O5 |
| Calculated formula | C10 H17 Cd Cl2 N3 O5 |
| SMILES | [Cd]12(Cl)(Cl)(OC(=O)C(=O)O2)[O]=C2C(=[O]1)O[Cd](O2)(Cl)Cl.[NH+]12CC[N+](CC1)(CC2)CC#N.O.[NH+]12CC[N+](CC1)(CC2)CC#N.O |
| Title of publication | Two different one-dimensional Cd^II^ halide coordination polymers constructed through bridging carboxylate ligands |
| Authors of publication | Hou, Xue-Li; Wang, Hui-Ting |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 8.4937 ± 0.0017 Å |
| b | 8.2364 ± 0.0016 Å |
| c | 22.015 ± 0.004 Å |
| α | 90° |
| β | 91.57 ± 0.03° |
| γ | 90° |
| Cell volume | 1539.5 ± 0.5 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 | 0.0704 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020254.cif 2020254.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2020254.cif 2020254.hkl |
| 169159 | 2015-10-15 | cif/ hkl/ Adding structures of 2020253, 2020254 via cif-deposit CGI script. |
2020254.cif 2020254.hkl |
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Users of the data should acknowledge the original authors of the
structural data.