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Information card for entry 7220298
Preview
| Coordinates | 7220298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H18 N2 Pd S7 |
|---|---|
| Calculated formula | C13 H18 N2 Pd S7 |
| SMILES | [Pd]12(SC3SC(=S)SC=3S1)[S]=C1C(=[S]2)N(C(C)C)CCN1C(C)C |
| Title of publication | Structural changes in MIIdithione/dithiolato complexes (M = Ni, Pd, Pt) on varying the dithione functionalization |
| Authors of publication | Espa, Davide; Pilia, Luca; Marchiò, Luciano; Attar, Salahuddin S.; Barsella, Alberto; Fort, Alain; Mercuri, Maria Laura; Serpe, Angela; Deplano, Paola |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 22 |
| Pages of publication | 4161 |
| a | 9.687 ± 0.002 Å |
| b | 17.32 ± 0.005 Å |
| c | 12.544 ± 0.003 Å |
| α | 90° |
| β | 108.034 ± 0.007° |
| γ | 90° |
| Cell volume | 2001.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0633 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
7220298.cif |
| 138512 | 2015-06-07 | cif/ Updating files of 7220298, 7220299 Original log message: Adding full bibliography for 7220298--7220299.cif. |
7220298.cif |
| 135821 | 2015-05-09 | cif/ Adding structures of 7220298, 7220299 via cif-deposit CGI script. |
7220298.cif |
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Users of the data should acknowledge the original authors of the
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