Information card for entry 4310873

Structure parameters

• Formula: C12 H13 Mn Ni O3 S3
• Calculated formula: C12 H13 Mn Ni O3 S3
• SMILES: [Ni]12345([S]6[Mn]7([S]1CC[S]7CC6)(C#[O])(C#[O])C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51
• 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: 9.3111 ± 0.0005 Å
• b: 11.828 ± 0.0006 Å
• c: 14.8528 ± 0.0008 Å
• α: 105.764 ± 0.001°
• β: 93.297 ± 0.001°
• γ: 90.003 ± 0.001°
• Cell volume: 1571.43 ± 0.14 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No