Information card for entry 7218416

Structure parameters

• Formula: C60 H72 Cl2 Ni7 O32
• Calculated formula: C60 H72 Cl2 Ni7 O32
• SMILES: [O-]Cl(=O)(=O)=O.[Ni]12345[O]6c7c(cccc7C=[O]2)[O](CC)[Ni]2786[O]6c9c(cccc9CO2)[O](CC)[Ni]29%106[O]6c%11c(cccc%11C=[O]2)[O](CC)[Ni]2%11%126[O]6c%13c(cccc%13CO2)[O](CC)[Ni]2%13%146[O]6c%15c(cccc%15C=[O]2)[O](CC)[Ni]2%156([O]1c1c(cccc1CO2)[O]3CC)[O]%13([Ni]([O]47C)([O]9%11C)([O]%12%14C)([O]5%15C)[O]8%10C)C.[O-]Cl(=O)(=O)=O
• Title of publication: Structural Variation from Heterometallic Heptanuclear, Heptanuclear to Cubane Clusters Based on 2-hydroxy-3-ethoxy-benzaldehyde: Effects of pH and Temperature
• Authors of publication: zhang, shu hua; Zhao, Ru-Xiao; li, gui; ZHANG, hai yang; Zhang, Chun Lian; Muller, Gilles
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 14.6487 ± 0.0007 Å
• b: 14.6487 ± 0.0007 Å
• c: 9.6629 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1795.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No