Information card for entry 7012635

Structure parameters

• Common name: octa(hydroxyprolinato)hexacopper(II)- sodium perchrolate pentahydrate
• Formula: C40 H72 Cl5 Cu6 N8 Na O48
• Calculated formula: C40 H56 Cl5 Cu6 N8 Na O48
• SMILES: [Cu]123[O]=C4[O]5[Cu]6([O]7[Na]89%10%11%125[O]5[Cu]%13([O]8C(=[O][Cu]([O]=C7[C@H]7[NH]6C[C@H](O)C7)([O]=C6[O]%10[Cu]7([O]9C(=[O]2)[C@H]2[NH]7C[C@H](O)C2)[NH]2[C@H]6C[C@@H](O)C2)[O]=C2[O]%12[Cu]6([O]%11C(=[O]3)[C@H]3[NH]6C[C@H](O)C3)[NH]3[C@H]2C[C@@H](O)C3)[C@H]2[NH]%13C[C@H](O)C2)[NH]2[C@@H](C[C@@H](O)C2)C5=[O]1)[NH]1[C@H]4C[C@@H](O)C1.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
• Title of publication: Synthesis, structure, and preliminary magnetic studies of unprecedented hexacopper(II) barrel clusters with spin ground state S= 3
• Authors of publication: Li-Yan Wang; Satoshi Igarashi; Yasuhiko Yukawa; Yoshimasa Hoshino; Olivier Roubeau; Guillem Aromí; Richard E. P. Winpenny
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2318 - 2324
• a: 11.746 ± 0.002 Å
• b: 24.872 ± 0.004 Å
• c: 13.064 ± 0.002 Å
• α: 90°
• β: 96.58 ± 0.01°
• γ: 90°
• Cell volume: 3791.5 ± 1.1 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No