Information card for entry 4310869

Structure parameters

• Formula: C25 H12 Cl2 Mn4 Ni2 O14 S4
• Calculated formula: C25 H12 Cl2 Mn4 Ni2 O14 S4
• SMILES: [Ni]123456([Mn]7([S]81[Mn]([S]1[Ni]9%10%11%12%13([Mn]1([S]89[Mn]([S]27)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.C(Cl)Cl
• 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: 12.2178 ± 0.0008 Å
• b: 10.108 ± 0.0007 Å
• c: 14.5679 ± 0.001 Å
• α: 90°
• β: 95.28 ± 0.001°
• γ: 90°
• Cell volume: 1791.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No