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Information card for entry 2019991
Preview
| Coordinates | 2019991.cif |
|---|---|
| Structure factors | 2019991.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-Poly[1-carboxymethyl-4-(dimethylamino)pyridinium [cadmium(II)-tri-μ-thiocyanato-κ^4^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] [[[4-(dimethylamino)pyridinium-1-acetate-κ^2^<i>O</i>,<i>O</i>]cadmium(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]] |
|---|---|
| Formula | C23 H25 Cd2 N9 O4 S5 |
| Calculated formula | C23 H25 Cd2 N9 O4 S5 |
| SMILES | [Cd]1([O]=C(O1)C[n+]1ccc(N(C)C)cc1)(SC#[N]1)SC#[N][Cd]12([O]=C(O2)C[n+]1ccc(N(C)C)cc1)(SC#N)(SC#N).[Cd](SC#[N]1)(SC#[N]2)SC#[N][Cd]12(SC#N)(SC#N)SC#N.O=C(O)C[n+]1ccc(N(C)C)cc1.O=C(O)C[n+]1ccc(N(C)C)cc1 |
| Title of publication | A one-dimensional Cd^II^ coordination polymer constructed from 4-(dimethylamino)pyridinium-1-acetate ligands and thiocyanate coordination bridges |
| Authors of publication | Wang, Hui-Ting; Zhou, Lin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| a | 10.04 ± 0.002 Å |
| b | 29.5 ± 0.006 Å |
| c | 10.966 ± 0.002 Å |
| α | 90° |
| β | 94.58 ± 0.03° |
| γ | 90° |
| Cell volume | 3237.5 ± 1.1 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 | 0.1534 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019991.cif 2019991.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. |
2019991.cif 2019991.hkl |
| 139276 | 2015-06-17 | cif/ hkl/ Adding structures of 2019991 via cif-deposit CGI script. |
2019991.cif 2019991.hkl |
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