Information card for entry 4321383

Structure parameters

• Formula: C72 H72 Cl4 Cu8 N12 O40
• Calculated formula: C72 H72 Cl4 Cu8 N12 O40
• SMILES: [OH]([Cu]12[n]3c(C45c6cccc[n]6[Cu]678[O]4[Cu]49%10[n]%11ccccc%11C%11%12c%13cccc[n]%13[Cu]%13([O]%12[Cu]%12([n]%14ccccc%14C%14(c%15cccc[n]%15[Cu]([O]9%14)([OH]c9ncccc9)[O]=C(O%10)C)[O]6%12)([O]6C9(c%10cccc[n]%10[Cu]6([O]4%11)([O]15)[O]=C(O2)C)c1cccc[n]1[Cu]([O]79)([OH]c1ncccc1)[O]=C(O8)C)[O]=C(O%13)C)[OH]c1ncccc1)cccc3)c1ncccc1.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.O
• Title of publication: An Octanuclear Copper(II) Complex Containing thegem-Diol Anionic Form of Di-2-pyridyl Ketone (dpd-2H) and 2-Hydroxypyridine: Synthesis, Crystal Structure, and Properties of [Cu8(dpd-2H)4(μ2-O2CMe)4{2-(OH)C5H4N}4]- (ClO4)4.4H2O
• Authors of publication: Ming-Liang Tong; Hung Kay Lee; Ye-Xiang Tong; Xiao-Ming Chen; Thomas C. W. Mak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4666 - 4669
• a: 17.205 ± 0.002 Å
• b: 17.205 ± 0.002 Å
• c: 14.822 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4387.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No