Information card for entry 4320597

Structure parameters

• Formula: C70 H40 Cl O21 P2 Re7 Zn
• Calculated formula: C70 H40 Cl O21 P2 Re7 Zn
• SMILES: [Re]12345([Re]6789([Re]%10%111([Re]1%12%132([Re]2%147%10([Re]481([Zn]%122Cl)(C#[O])(C#[O])([C]59%11%13%14)C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([Re]36(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Carbidoheptarhenate Cluster Complexes of Cadmium and Zinc Units: The Structure of [PPh4]2[Re7C(CO)21(μ3-ZnCl)]
• Authors of publication: Chris A. Wright; John R. Shapley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6338 - 6340
• a: 13.4464 ± 0.0015 Å
• b: 13.6527 ± 0.0016 Å
• c: 22.843 ± 0.003 Å
• α: 102.663 ± 0.002°
• β: 91.869 ± 0.002°
• γ: 119.104 ± 0.002°
• Cell volume: 3526.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No