Information card for entry 4501706

Structure parameters

• Formula: C71 H94 Cu10 N20 O62 S8
• Calculated formula: C71 H67 Cu10 N20 O62 S8
• SMILES: [Cu]1234[O]5[Cu]678[O]=S9(O[Cu]%10%11%12%13[O]%14[Cu]%15([O]=S%16(O[Cu]%17([O]%18[Cu]([O]=S(O1)(O%11)=O)(OS(=[O][Cu]5%18(OS(=[O]2)(O6)=O)O)(O%17)=O)(O%16)[n]1cccc(NC(=O)c2nc(C(=O)Nc5ccc[n]4c5)ccc2)c1)(O9)[n]1cccc(NC(=O)c2nc(C(=O)Nc4ccc[n]8c4)ccc2)c1)=O)([O]=S1([O]%12[Cu]2([O]%10[Cu]4([O]=S(O7)(O3)=O)(OS(=[O]2)([O]%13[Cu]%14(O1)(O)[n]1cccc(NC(=O)c2nc(C(=O)Nc3ccc[n]4c3)ccc2)c1)=O)O)(O)[n]1cccc(NC(=O)c2nc(C(=O)Nc3ccc[n]%15c3)ccc2)c1)=O)OC)=O.OC.O.O.O.O.O.O.O.OC.O.O.O.O
• Title of publication: Solvent-Mediated Central Metals Transformation from a Tetranuclear NiIICage to a Decanuclear CuII“Pocket”
• Authors of publication: Pan, Fangfang; Wu, Jie; Hou, Hongwei; Fan, Yaoting
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 3835
• a: 14.7976 ± 0.0008 Å
• b: 30.0426 ± 0.0016 Å
• c: 28.4355 ± 0.0015 Å
• α: 90°
• β: 96.748 ± 0.001°
• γ: 90°
• Cell volume: 12553.7 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1331
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No