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Information card for entry 4077508
Preview
| Coordinates | 4077508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H6 Fe4 O12 S4 |
|---|---|
| Calculated formula | C15 H6 Fe4 O12 S4 |
| SMILES | [Fe]12([Fe]([S]=C2SC)(S21[Fe]1([Fe]2([S]1C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis and Characterization of Double- and Triple-Butterfly Fe/S Cluster Complexes Obtained from the Novel Butterfly Cluster Anions {(μ-RS)(μ-CO)[Fe2(CO)6]2(μ4-S)}-and (μ-RS)(μ-S-)[Fe2(CO)6]3(μ4-S)2. Crystal Structures of (μ-MeS)(μ-PhNHCS)[Fe2(CO)6]2(μ4-S), (μ-MeS)(μ-MeSCS)[Fe2(CO)6]2(μ4-S), and (μ-PhCH2S)2[Fe2(CO)6]3(μ4-S)2 |
| Authors of publication | Song, Li-Cheng; Hu, Qing-Mei; Fan, Hong-Tao; Sun, Bao-Wei; Tang, Ming-Yi; Chen, Yu; Sun, Yi; Sun, Cui-Xiang; Wu, Qiang-Jin |
| Journal of publication | Organometallics |
| Year of publication | 2000 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 3909 |
| a | 9.3683 ± 0.0009 Å |
| b | 9.5511 ± 0.0009 Å |
| c | 15.6898 ± 0.0015 Å |
| α | 75.976 ± 0.002° |
| β | 80.678 ± 0.002° |
| γ | 71.735 ± 0.002° |
| Cell volume | 1287.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0788 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178664 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/75. |
4077508.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4077508.cif |
| 54600 | 2012-04-28 | cif/ Adding structures of 4077508 via cif-deposit CGI script. |
4077508.cif |
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Users of the data should acknowledge the original authors of the
structural data.