Information card for entry 4302153

Structure parameters

• Formula: C72 H108 N51 O75 Re6 Yb3
• Calculated formula: C72 H72 N51 O75 Re6 Yb3
• SMILES: [Yb]12([O]=C3N4C5N6C(=O)N7C5N3CN3C(=[O]1)N1C5N(C(=O)N(C7)C35)CN3C5N(C1)C(=[O]2)N1C5N(C3=O)CN2C3N(C1)C(=O)N1C3N(C2=O)CN2C3N(C1)C(=O)N1C3N(C2=O)CN2C3N(C1)C(=O)N(C3N(C2=O)C6)C4)(O[Re](=O)(=O)=O)([OH2])([OH2])([OH2])[OH2].[Yb]12([O]=C3N4C5N6C(=O)N7C5N3CN3C(=[O]1)N1C5N(C(=O)N(C7)C35)CN3C5N(C1)C(=[O]2)N1C5N(C3=O)CN2C3N(C1)C(=O)N1C3N(C2=O)CN2C3N(C1)C(=O)N1C3N(C2=O)CN2C3N(C1)C(=O)N(C3N(C2=O)C6)C4)(O[Re](=O)(=O)=O)([OH2])([OH2])([OH2])[OH2].[Yb]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].[Re](=O)(=O)(=O)[O-].O=N([O-])=O.O=N(=O)[O-].O=N(=O)[O-].O.O
• Title of publication: Lanthanide Complexes with Cucurbit[n]urils (n= 5, 6, 7) and Perrhenate Ligands: New Examples of Encapsulation of Perrhenate Anions
• Authors of publication: Pierre Thuéry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4497 - 4513
• a: 22.6501 ± 0.0008 Å
• b: 17.2183 ± 0.0005 Å
• c: 30.2918 ± 0.001 Å
• α: 90°
• β: 92.457 ± 0.002°
• γ: 90°
• Cell volume: 11802.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No