Information card for entry 7008764

Structure parameters

• Formula: C40 H47 Cu4 N8 Na O38.5 P W8
• Calculated formula: C40 H32 Cu4 N8 Na0.5 O38 P W8
• SMILES: [W]1234(=O)O[W]567([O]84[W]49([O]1[Na]1%10([O]3[W]3%11%12(=O)O[W]%13%14([O]%12([W]([O]13)([O]9%10)(=O)(=[O][Cu]1([n]3c(c9[n]1cccc9)cccc3)[O]=4)O%13)P8([O]1[W]34([O]%11[Cu]89([n]%10c(c%11[n]9cccc%11)cccc%10)[O]2[W]1(O6)([O]48)(=O)=[O][Cu]1([n]2c(c4[n]1cccc4)cccc2)[O]=3)(O%14)=O)=[O][Cu]1([n]2c(c3[n]1cccc3)cccc2)[O]=5)(=O)=O)[OH2])(O7)=O)=O.O.O.O.O.O.O
• Title of publication: Molecular and multidimensional polyoxotungstates functionalized by {Cu(bpy)}2+ groups.
• Authors of publication: Lisnard, Laurent; Dolbecq, Anne; Mialane, Pierre; Marrot, Jérôme; Codjovi, Epiphane; Sécheresse, Francis
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 24
• Pages of publication: 3913 - 3920
• a: 20.6081 ± 0.0003 Å
• b: 18.4161 ± 0.0003 Å
• c: 17.5445 ± 0.0001 Å
• α: 90°
• β: 91.888 ± 0.001°
• γ: 90°
• Cell volume: 6654.89 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1265
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No