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Information card for entry 4104830
Preview
| Coordinates | 4104830.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C68 H100 B Co4 N8 S4 |
|---|---|
| Calculated formula | C68 H100 B Co4 N8 S4 |
| SMILES | [Co]12345([Co]6789([Co]%10%111([Co]26([S]37)([S]9%10)([S]5%11)=C1N(C(=C(N1C(C)C)C)C)C(C)C)([S]48)=C1N(C(C)=C(N1C(C)C)C)C(C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| 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 | 9.5068 ± 0.0004 Å |
| b | 18.5603 ± 0.0007 Å |
| c | 20.3237 ± 0.0008 Å |
| α | 85.581 ± 0.002° |
| β | 87.589 ± 0.003° |
| γ | 88.381 ± 0.002° |
| Cell volume | 3571.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0597 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178794 (current) | 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. |
4104830.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104830.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104830.cif |
| 29860 | 2011-11-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4104830 via cif-deposit CGI script. |
4104830.cif |
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Users of the data should acknowledge the original authors of the
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