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Information card for entry 2019009
Preview
| Coordinates | 2019009.cif |
|---|---|
| Structure factors | 2019009.hkl |
| Original IUCr paper | HTML |
| Chemical name | Hexadecacarbonylbis{μ~3~-[(diphenylphosphanyl)methanediidyl]sulfanido}-μ~4~-disulfido(2-)-hexairon(4 <i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C42 H20 Fe6 O16 P2 S4 |
| Calculated formula | C42 H20 Fe6 O16 P2 S4 |
| SMILES | C([Fe]12(C#[O])(C#[O])[C]34[P](c5ccccc5)(c5ccccc5)[Fe]5(C#[O])(C#[O])(C#[O])[S]([Fe]245(C#[O])(C#[O])[S]1=3)[S]1[Fe]234(C#[O])(C#[O])[C]5([P](c6ccccc6)(c6ccccc6)[Fe]14(C#[O])(C#[O])C#[O])=[S]2[Fe]35(C#[O])(C#[O])C#[O])#[O] |
| Title of publication | A novel hexairon cluster with one disulfide and two Ph~2~PCS^3{-^} ligands |
| Authors of publication | Shi, Yao-Cheng; Cheng, Huan-Ren; Cheng, Da-Cong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | 581 - 583 |
| a | 10.5129 ± 0.0013 Å |
| b | 10.5849 ± 0.0013 Å |
| c | 12.7572 ± 0.0016 Å |
| α | 83.6258 ± 0.0014° |
| β | 87.7599 ± 0.0011° |
| γ | 60.5657 ± 0.0014° |
| Cell volume | 1228.5 ± 0.3 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0268 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 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 2/01/90. |
2019009.cif 2019009.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. |
2019009.cif 2019009.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. |
2019009.cif 2019009.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019009.cif 2019009.hkl |
| 86795 | 2013-07-11 | cif/ Adding structures of 2019009 via cif-deposit CGI script. |
2019009.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.