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Information card for entry 2238067
Preview
| Coordinates | 2238067.cif |
|---|---|
| Structure factors | 2238067.hkl |
| Original IUCr paper | HTML |
| Chemical name | [μ-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']bis[tricarbonyliron(I)] |
|---|---|
| Formula | C13 H6 Fe2 O6 S3 |
| Calculated formula | C13 H6 Fe2 O6 S3 |
| SMILES | [Fe]12([Fe]3([S]1c1c([S]23)c(SC)ccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | [μ-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']bis[tricarbonyliron(I)] |
| Authors of publication | Yang, Yong; Wang, Ning; Chen, Lin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | m269 - m270 |
| a | 16.531 ± 0.017 Å |
| b | 7.975 ± 0.008 Å |
| c | 13.047 ± 0.013 Å |
| α | 90° |
| β | 92.055 ± 0.013° |
| γ | 90° |
| Cell volume | 1719 ± 3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0767 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/80. |
2238067.cif 2238067.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238067.cif 2238067.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238067.cif 2238067.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238067.cif 2238067.hkl |
| 86780 | 2013-07-11 | cif/ Adding structures of 2238067 via cif-deposit CGI script. |
2238067.cif |
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Users of the data should acknowledge the original authors of the
structural data.