Information card for entry 7042452

Structure parameters

• Formula: C14 H20 Br Cl6 Co Mn N3 O4 S2
• Calculated formula: C14 H20 Br Cl6 Co Mn N3 O4 S2
• SMILES: [Co]123([S]4[Mn]([S]1CC[N]13CC[N]2(CC4)CCC1)(C#[O])(C#[O])(Br)C#[O])N=O.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 9.6908 ± 0.0004 Å
• b: 11.845 ± 0.0005 Å
• c: 12.8749 ± 0.0006 Å
• α: 105.095 ± 0.002°
• β: 108.09 ± 0.002°
• γ: 93.778 ± 0.002°
• Cell volume: 1338.9 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No