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Information card for entry 2239262
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| Coordinates | 2239262.cif |
|---|---|
| Structure factors | 2239262.hkl |
| Original IUCr paper | HTML |
| Chemical name | Heptacarbonylbis(μ-propane-1,3-\ dithiolato)triiron(I,II)(2 <i>Fe</i>—<i>Fe</i>) |
|---|---|
| Formula | C13 H12 Fe3 O7 S4 |
| Calculated formula | C13 H12 Fe3 O7 S4 |
| SMILES | [Fe]12([Fe]345([Fe]6([S]5CCC[S]36)(C#[O])(C#[O])C#[O])([S]1CCC[S]24)C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Heptacarbonylbis(μ-propane-1,3-dithiolato)triiron(I,II)(2 <i>Fe</i>—<i>Fe</i>) |
| Authors of publication | Hu, Mingqiang; Ma, Chengbing; Wen, Huimin; Cui, Honghua; Chen, Changneng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | m124 |
| a | 10.251 ± 0.003 Å |
| b | 12.838 ± 0.004 Å |
| c | 30.915 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4068 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| Diffraction radiation wavelength | 0.710747 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181892 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239262.cif 2239262.hkl |
| 181311 | 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 2/23/92. |
2239262.cif 2239262.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. |
2239262.cif 2239262.hkl |
| 108834 | 2014-04-03 | cif/ hkl/ Adding structures of 2239262 via cif-deposit CGI script. |
2239262.cif 2239262.hkl |
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Users of the data should acknowledge the original authors of the
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