Information card for entry 4300072

Structure parameters

• Formula: C81 H56 Br2 Hg2 O20 P2 Re6 S2
• Calculated formula: C81 H56 Br2 Hg2 O20 P2 Re6 S2
• SMILES: [C]12345[Re]67(C#[O])(C#[O])(C#[O])[Hg]8(Sc9ccc(cc9)Br)[Re]9%101(C#[O])(C#[O])([Re]128(C#[O])(C#[O])(C#[O])[Re]39(C#[O])(C#[O])(C#[O])[Hg]2(Sc3ccc(Br)cc3)[Re]461(C#[O])(C#[O])(C#[O])[Re]57%102(C#[O])(C#[O])C#[O])C#[O].OC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Carbidohexarhenate Cluster Cores Bicapped by Mercury with Acetate or Thiolate Ligands
• Authors of publication: Udo Brand; John R. Shapley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 32 - 36
• a: 12.3703 ± 0.0007 Å
• b: 13.8241 ± 0.0007 Å
• c: 15.0331 ± 0.0008 Å
• α: 107.56 ± 0.001°
• β: 102.199 ± 0.001°
• γ: 113.872 ± 0.001°
• Cell volume: 2071 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for all reflections: 0.2051
• Weighted residual factors for significantly intense reflections: 0.1857
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No