Information card for entry 7021223

Structure parameters

• Formula: C42 H186 Cu6 K11 N6 Na O208 P4 W36
• Calculated formula: C42 Cu6 K11.04 N6 Na O208 P4 W36
• SMILES: [W]1234(O[W]567([O]81P19=[O]%10[W]%11%12(=O)(O[W]%13%10(O[W]%10%14([O]9[W]9%15(O[W]%16%17([O]1[W](O%11)(O%16)(=O)(O4)O[W]14%11(O[W]%16%18(O%12)([O]%12=P%19%20[O]%21%22[W]%23(O%18)(O[W]%18%24%22(O[W]%22([O]%20[W]%20(O[W]([O]1%19)(O%17)(=O)(O4)O[W]%21(O%23)(=O)(O%18)O%20)(O%22)(O%15)=O)(O%14)(=O)O[W]%12(O%16)(O%13)(=O)O%24)=O)(=O)O%11)=O)=O)(=O)O[W]8(O3)(=O)(O5)O9)(O%10)=O)(=O)O6)(=O)O7)O2)=O)=O.[W]1234(O[W]567([O]81P19=[O]%10[W]%11%12(=O)(O[W]%13%10(O[W]%10%14([O]9[W]9%15(O[W]%16%17([O]1[W](O%11)(O%16)(=O)(O4)O[W]14%11(O[W]%16%18(O%12)([O]%12=P%19%20[O]%21%22[W]%23(O%18)(O[W]%18%24%22(O[W]%22([O]%20[W]%20(O[W]([O]1%19)(O%17)(=O)(O4)O[W]%21(O%23)(=O)(O%18)O%20)(O%22)(O%15)=O)(O%14)(=O)O[W]%12(O%16)(O%13)(=O)O%24)=O)(=O)O%11)=O)=O)(=O)O[W]8(O3)(=O)(O5)O9)(O%10)=O)(=O)O6)(=O)O7)O2)=O)=O.[O]1=C2c3[n]4c(ccc3)C(=O)O[Cu]14([OH2])OC1=[O][Cu]3([n]4c(cccc14)C(=O)O3)([OH2])OC1=[O][Cu]3([n]4c(cccc14)C(=O)O3)([OH2])OC1=[O][Cu]3(OC4=[O][Cu]5(OC6=[O][Cu]7(O2)([n]2c(cccc62)C(=O)O7)[OH2])([n]2c(cccc42)C(=O)O5)[OH2])([n]2c(cccc12)C(=O)O3)[OH2].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: An unprecedented polyoxometalate-based hybrid solid constructed from a neutral metal-organic macrocycle and Dawson polyoxotungstate anions.
• Authors of publication: Xu, Yanqing; Gao, Yuanzhe; Wei, Wei; Wang, Zhiqin; Li, Shan; Hu, Changwen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 5228 - 5231
• a: 20.7675 ± 0.001 Å
• b: 20.7675 ± 0.001 Å
• c: 43.17 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16124.3 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No