Information card for entry 4300073

Structure parameters

• Formula: C77 H48 Hg2 N2 O18 P2 Re6 S2
• Calculated formula: C77 H48 Hg2 N2 O18 P2 Re6 S2
• SMILES: c1cc(ccn1)S[Hg]12[Re]345(C#[O])(C#[O])([C]6789[Re]%10%111(C#[O])(C#[O])(C#[O])[Re]1%126(C#[O])(C#[O])(C#[O])[Hg]6(Sc%13ccncc%13)[Re]48%11%12(C#[O])(C#[O])(C#[O])[Re]596(C#[O])(C#[O])(C#[O])[Re]237%101(C#[O])(C#[O])C#[O])C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[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: 14.4679 ± 0.0002 Å
• b: 14.7984 ± 0.0002 Å
• c: 18.1199 ± 0.0002 Å
• α: 90°
• β: 90.16 ± 0.001°
• γ: 90°
• Cell volume: 3879.49 ± 0.09 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.0857
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No