Information card for entry 4310868

Structure parameters

• Formula: C13 H10 Mn Ni2 O3 S2
• Calculated formula: C13 H10 Mn Ni2 O3 S2
• SMILES: [Ni]123456([Mn]78([Ni]9%10%11%12([S]17)([S]28)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)(C#[O])(C#[O])C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61
• Title of publication: Nickel-Manganese Sulfido Carbonyl Cluster Complexes. Synthesis, Structure, and Properties of the Unusual Paramagnetic Complexes Cp2Ni2Mn(CO)3(μ3-E)2, E = S, Se
• Authors of publication: Richard D. Adams; Shaobin Miao; Mark D. Smith; Horatio Farach; Charles Edwin Webster; Josiah Manson; Michael B. Hall
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2515 - 2525
• a: 7.9856 ± 0.0004 Å
• b: 10.54 ± 0.0005 Å
• c: 18.1775 ± 0.0008 Å
• α: 90°
• β: 99.684 ± 0.001°
• γ: 90°
• Cell volume: 1508.17 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No