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Information card for entry 7042456
Preview
| Coordinates | 7042456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 Br Co Mn N3 O4 S2 |
|---|---|
| Calculated formula | C12 H18 Br Co Mn N3 O4 S2 |
| SMILES | Br[Mn]1([S]2[Co]34([S]1CC[N]13CCC[N]4(CC1)CC2)N=O)(C#[O])(C#[O])C#[O] |
| Title of publication | Comparisons of MN2S2vs. bipyridine as redox-active ligands to manganese and rhenium in (L-L)M'(CO)3Cl complexes. |
| Authors of publication | Lunsford, Allen M.; Goldstein, Kristina F.; Cohan, Matthew A.; Denny, Jason A.; Bhuvanesh, Nattamai; Ding, Shengda; Hall, Michael B.; Darensbourg, Marcetta Y. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 16 |
| Pages of publication | 5175 - 5182 |
| a | 7.5578 ± 0.0012 Å |
| b | 14.564 ± 0.002 Å |
| c | 32.747 ± 0.005 Å |
| α | 90° |
| β | 90.553 ± 0.003° |
| γ | 90° |
| Cell volume | 3604.4 ± 0.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203412 (current) | 2017-11-21 | cif/7 Fixing Z values and formulae accordingly. |
7042456.cif |
| 196422 | 2017-05-06 | cif/ Updating files of 7042451, 7042452, 7042453, 7042454, 7042455, 7042456, 7042457 Original log message: Adding full bibliography for 7042451--7042457.cif. |
7042456.cif |
| 194217 | 2017-03-14 | cif/ Adding structures of 7042451, 7042452, 7042453, 7042454, 7042455, 7042456, 7042457 via cif-deposit CGI script. |
7042456.cif |
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Users of the data should acknowledge the original authors of the
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