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Information card for entry 4104831
Preview
| Coordinates | 4104831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H126 Co8 P6 S8 |
|---|---|
| Calculated formula | C54 H126 Co8 P6 S8 |
| SMILES | C(C)(C)[P](C(C)C)(C(C)C)[Co]12345S67[Co]89%10%112[S]1[Co]125([P](C(C)C)(C(C)C)C(C)C)[S]3[Co]3462([P](C(C)C)(C(C)C)C(C)C)[S]1[Co]127%113S38[Co]4562([P](C(C)C)(C(C)C)C(C)C)[S]2[Co]7%1035([P](C(C)C)(C(C)C)C(C)C)[S]9[Co]627([P](C(C)C)(C(C)C)C(C)C)[S]14 |
| Title of publication | Cubane-Type Co4S4 Clusters: Synthesis, Redox Series, and Magnetic Ground States |
| Authors of publication | Liang Deng; Eckhard Bill; Karl Wieghardt; R. H. Holm |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 11213 - 11221 |
| a | 12.3518 ± 0.0006 Å |
| b | 12.4877 ± 0.0006 Å |
| c | 13.9495 ± 0.0007 Å |
| α | 73.96 ± 0.001° |
| β | 84.74 ± 0.001° |
| γ | 64.229 ± 0.001° |
| Cell volume | 1861.2 ± 0.16 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4104831.cif |
| 178794 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/48. |
4104831.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104831.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104831.cif |
| 29861 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104831 via cif-deposit CGI script. |
4104831.cif |
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