Information card for entry 7128213

Structure parameters

• Formula: C108 O80 Si W12 Zr12
• Calculated formula: C108 O80 Si W12 Zr12
• SMILES: [Zr]12345678([cH]9[cH]5[cH]6[cH]7[cH]89)O[Zr]56789%10%11([cH]%12[cH]8[cH]9[cH]%10[cH]%11%12)[O]3[Zr]389%10%11(O1)(O5)([cH]1[cH]8[cH]9[cH]%10[cH]%111)[O]=C(O2)c1ccc(cc1)C1=[O][Zr]2589%10%11%12([cH]%13[cH]9[cH]%10[cH]%11[cH]%12%13)O[Zr]9%10%11%12%13%14%15([cH]%16[cH]%12[cH]%13[cH]%14[cH]%15%16)O[Zr]%12%13%14%15([cH]%16[cH]%12[cH]%13[cH]%14[cH]%15%16)(O2)([O]8%10)(O1)[O]=C(O9)c1ccc(cc1)C1=[O][Zr]289%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)O[Zr]%10%12%13%14%15%16([cH]%17[cH]%13[cH]%14[cH]%15[cH]%16%17)(O[Zr]%13%14%15%16([cH]%17[cH]%13[cH]%14[cH]%15[cH]%16%17)(O2)([O]8%12)(O1)[O]=C(O%10)c1ccc(C(=[O]4)O6)cc1)[O]=C(O9)c1ccc(cc1)C1=[O][Zr]24689%10%12([cH]%13[cH]8[cH]9[cH]%10[cH]%12%13)O[Zr]89%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)(O[Zr]%10%12%13%14([cH]%15[cH]%10[cH]%12[cH]%13[cH]%14%15)(O4)([O]68)(O1)[O]=C(O9)c1ccc(C(=[O]7)O3)cc1)[O]=C(O2)c1ccc(cc1)C(=[O]%11)O5.[W]1234(O[W]567(=O)O[W]89%10(=O)O[W]%11%12(=O)(O1)[O]12[W]2(O[W]%13%14%15(O[W]%16%17%18(O[W]%19(O6)(O8)(=O)[O]79[Si]1([O]%15%18[W](O5)(O%17)(=O)(O%13)O3)[O]13[W]5(O%19)(O[W]1(O%10)(O%11)(=O)O[W]3(O5)(O%14)(=O)O2)(=O)O%16)=O)=O)(=O)(O%12)O4)=O
• Title of publication: Crystalline assembly of metal-organic polyhedra driven by ionic interactions with polyoxometalates.
• Authors of publication: Le Ouay, Benjamin; Yoshino, Haruka; Sasaki, Kenta; Ohtsubo, Yuta; Ohtani, Ryo; Ohba, Masaaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 42
• Pages of publication: 5187 - 5190
• a: 23.393 ± 0.006 Å
• b: 24.882 ± 0.006 Å
• c: 29.501 ± 0.007 Å
• α: 99.888 ± 0.003°
• β: 102.172 ± 0.003°
• γ: 107.063 ± 0.003°
• Cell volume: 15537 ± 7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1823
• Residual factor for significantly intense reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.3261
• Weighted residual factors for all reflections included in the refinement: 0.3773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No