Information card for entry 7051262

Structure parameters

• Formula: C30 H99 Cl5 Gd4 N6 O52
• Calculated formula: C30 H47 Cl5 Gd4 N6 O52
• SMILES: [Gd]12345([O]=C([C@H](N)C(C)C)O[Gd]6789([OH]1[Gd]1%10([OH]2[Gd]([OH]16)([OH]37)([O]=C(O4)[C@H](N)C(C)C)([O]=C(O9)[C@H](N)C(C)C)([O]=C(O%10)[C@H](N)C(C)C)([OH2])[OH2])([O]=C(O5)[C@H](N)C(C)C)([O]=C(O8)[C@H](N)C(C)C)([OH2])[OH2])([OH2])[OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: The formation of Gd4O4 cubane cluster controlled by L-valine
• Authors of publication: Ma, Bao-Qing; Zhang, Da-Shun; Gao, Song; Jin, Tian-Zhu; Yan, Chun-Hua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 251
• a: 13.3492 ± 0.0007 Å
• b: 25.9398 ± 0.0013 Å
• c: 13.5326 ± 0.0008 Å
• α: 90°
• β: 118.966 ± 0.0015°
• γ: 90°
• Cell volume: 4099.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No