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Information card for entry 2019183
Preview
| Coordinates | 2019183.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-poly[aquabis(μ~3~-2,2'-{[1,2-phenylenebis(methylene)]bis(sulfanediyl)}dibenzoato)dicadmium(II)] |
|---|---|
| Formula | C44 H34 Cd2 O9 S4 |
| Calculated formula | C44 H34 Cd2 O9 S4 |
| SMILES | [Cd]123([OH2])(OC(=O)c4ccccc4SCc4ccccc4CSc4ccccc4C(=O)[O-])[S]4c5c(cccc5)C5=[O][Cd]67([O]25)[O]=C2c5c(cccc5)[S]5[Cd]89(O2)[S](Cc2ccccc2C5)c2c(cccc2)C(O9)=[O][Cd]([OH2])([O]=C(c2c([S]1Cc1c(C4)cccc1)cccc2)O3)[O]=C(O6)c1c(cccc1)[S]7Cc1c(cccc1)CSc1c(cccc1)C(=O)O[Cd]123[S]4c5c(cccc5)C(O3)=[O][Cd]3([OH2])[O]=C5c6c(cccc6)[S](Cc6c(CSc7c(C(=O)O8)cccc7)cccc6)[Cd]([OH2])(O5)([O]=C(O2)c2c([S]1Cc1c(C4)cccc1)cccc2)[O]=C1c2ccccc2[S]2[Cd]4(O1)([S](Cc1c(C2)cccc1)c1ccccc1C(=[O]4)O3)OC(=O)c1ccccc1SCc1ccccc1CSc1ccccc1C(=O)[O-] |
| Title of publication | A one-dimensional cadmium metal‒organic chain based on a [Cd~4~(COO)~4~] secondary building unit and a flexible dicarboxylic acid ligand |
| Authors of publication | Deng, Yong-Kai; Yan, Zhi-Hao; Sun, Di |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | 1147 - 1151 |
| a | 12.472 ± 0.004 Å |
| b | 12.76 ± 0.004 Å |
| c | 14.192 ± 0.004 Å |
| α | 76.778 ± 0.005° |
| β | 80.258 ± 0.005° |
| γ | 68.709 ± 0.004° |
| Cell volume | 2039.4 ± 1.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019183.cif |
| 89589 | 2013-11-06 | cif/ Adding structures of 2019183 via cif-deposit CGI script. |
2019183.cif |
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Users of the data should acknowledge the original authors of the
structural data.