Information card for entry 7028384

Structure parameters

• Formula: C21 H63 Ce3 N3 Na O82 Si W12
• Calculated formula: C21 H9 Ce3 N3 Na O82 Si W12
• SMILES: [O]1=[W]2345[O]67[W]89(O[W]%10%11%12(O[W]%13%14(O8)(=O)[O]8%15[Si]%166[O]6%10[W]%10%17(O[W]%18%19(O[W]7(O9)(O%10)(=O)O5)(=O)[O]5%16[W]79(=[O][Ce]%10%16%20([OH2])([OH2])([OH2])([OH2])[n]%21c(cc(cc%21C%21[O]%16[Na]%16([OH2])([O]%22[Ce]%231([OH2])([OH2])([OH2])([OH2])([n]1c(cc(cc1C%22=[O][Ce]1%22([O]=[W]8(O7)(O4)(O%14)O[W]4%15(O[W]6(O[W]5(=O)(O4)(O%18)O9)(=O)(O%11)O%17)(=O)O%13)([OH2])([OH2])([OH2])([OH2])[n]4c(cc(cc4C([O]%16%22)=[O]%20)O)C(=O)O1)O)C(=O)O%23)[O]=%21)([OH2])[OH2])O)C(=O)O%10)(O3)O%19)(=O)O%12)=O)(=O)O2.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Syntheses, structures, properties and DFT study of hybrid inorganic-organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates.
• Authors of publication: Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Lotfian, Nahid; Salimi, Alireza; Bauzá, Antonio; Van Deun, Rik; Decadt, Roel; Barceló-Oliver, Miquel; Frontera, Antonio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1906 - 1916
• a: 18.0556 ± 0.001 Å
• b: 18.0556 ± 0.001 Å
• c: 21.1228 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5963.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No