Information card for entry 7026278

Structure parameters

• Formula: Cu9 H84 N18 O82 Si2 W18
• Calculated formula: Cu9 N18 O82 Si2 W18
• SMILES: [NH4+].[NH3][Cu]([NH3])([NH3])([NH3])[OH2].[O]123[Si]45[O]6[W]789(=O)O[W]%10%116(=O)O[W]6%12%13(=O)O[W]%14%15%16(=O)[O]4%12[W]4(O6)(=O)([O]6[Cu]%12%17%18[O]%19%20[Cu]%21%222([O]%12[W]2%12([O]5[W](=O)(O2)(=[O]%21)(O[W](=O)(O[W](=O)(O7)(O%10)O%14)(O%15)O%12)O9)(=[O][Cu]([NH3])([NH3])([NH3])[NH3])O4)[O]2[W]457(=O)O[W]9%10(=O)(O[W]%12%14(=O)([O]4%10[Si]4%20[O]%10[W]%15%20(=O)(O[W]%10(O9)(=O)(O[W](=O)(O%15)(O%12)O[W]9(=O)(O[W]%10%12([O]([Cu]12([O]=%11)[O]=8)[Cu]36%19([O]=%13)[O]=[W](=O)(O%10)(O9)([O]4%12)O%20)(=[O][Cu]([NH3])([NH3])([NH3])[NH3])O5)O%14)=[O]%18)=[O]%17)O7)=[O]%22)O%16.[Cu]([OH2])([OH2])([OH2])[OH2].O.O.O.O.[NH4+].[NH3][Cu]([NH3])([NH3])([NH3])[OH2].O.O.O.O
• Title of publication: Structures, magnetic and catalytic properties of three sandwich-type silicotungstates containing tetranuclear copper(II) clusters.
• Authors of publication: Yu, Fan; Long, Yu-Xiang; Ren, Yan-Ping; Kong, Xiang-Jian; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 32
• Pages of publication: 7588 - 7594
• a: 12.4289 ± 0.0005 Å
• b: 12.8045 ± 0.0004 Å
• c: 16.2673 ± 0.0005 Å
• α: 83.324 ± 0.003°
• β: 73.451 ± 0.003°
• γ: 61.87 ± 0.004°
• Cell volume: 2188 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No