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Information card for entry 2019414
Preview
| Coordinates | 2019414.cif |
|---|---|
| Structure factors | 2019414.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(1,3-benzothiazole-2-thiolato)bis[μ~2~-2-(benzylsulfanyl)anilinido]dichloridotripalladium(II) <i>N</i>,<i>N</i>-dimethylformamide disolvate |
|---|---|
| Formula | C46 H46 Cl2 N6 O2 Pd3 S6 |
| Calculated formula | C46 H46 Cl2 N6 O2 Pd3 S6 |
| SMILES | [NH]12c3c([S](Cc4ccccc4)[Pd]2(Sc2[n]([Pd]41[n]1c(sc5c1cccc5)S[Pd]1([NH]4c4c([S]1Cc1ccccc1)cccc4)Cl)c1c(cccc1)s2)Cl)cccc3.CN(C=O)C.C(=O)N(C)C |
| Title of publication | A trinuclear palladium(II) complex containing <i>N</i>,<i>S</i>-coordinating 2-(benzylsulfanyl)anilinide and 1,3-benzothiazole-2-thiolate ligands with a central square-planar PdN~4~ motif |
| Authors of publication | Cross, Edward D.; MacDonald, Kristen L.; McDonald, Robert; Bierenstiel, Matthias |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 23 - 27 |
| a | 12.4298 ± 0.0006 Å |
| b | 10.6137 ± 0.0005 Å |
| c | 19.562 ± 0.001 Å |
| α | 90° |
| β | 99.5443 ± 0.0007° |
| γ | 90° |
| Cell volume | 2545 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019414.cif 2019414.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019414.cif 2019414.hkl |
| 176760 | 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. |
2019414.cif 2019414.hkl |
| 104779 | 2014-03-11 | cif/ hkl/ Adding structures of 2019414 via cif-deposit CGI script. |
2019414.cif 2019414.hkl |
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