Information card for entry 7237118

Structure parameters

• Formula: C78 H73.92 Na3.96 O47.96 S6 Zr6
• Calculated formula: C78 H73.92 Na3.96 O47.96 S6 Zr6
• SMILES: [Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([OH][Zr]1%16%17%18%199(OC(=[O]2)c2cc(S(=O)(=O)[O-])c(OCCOc9c(S(=O)(=O)[O-])cc(cc9)C9=[O][Zr]%20%21%22%23%24%25%26(OC(=[O][Zr]%27%28%29%30%31%32(OC(=[O][Zr]%33%34%35%36(O9)([O]%20%27)([OH]%28)([cH]9[cH]%33[cH]%35[cH]%36[cH]%349)[OH]%22)c9cc(S(=O)(=O)[O-])c(OCCOc%20c(S(=O)(=O)[O-])cc(cc%20)C(=[O]%15)O1)cc9)([OH]%21)[cH]1[cH]%29[cH]%31[cH]%32[cH]%301)c1cc(S(=O)(=O)[O-])c(OCCOc9c(S(=O)(=O)[O-])cc(cc9)C(=[O]7)O%10)cc1)[cH]1[cH]%23[cH]%25[cH]%26[cH]%241)cc2)([OH]8)[cH]1[cH]%16[cH]%18[cH]%19[cH]%171)[cH]1[cH]%11[cH]%13[cH]%14[cH]%121)[cH]1[cH]3[cH]5[cH]6[cH]41.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
• Title of publication: Robust multifunctional Zr-based metal‒organic polyhedra for high proton conductivity and selective CO2 capture
• Authors of publication: Xing, Wen-Hao; Li, Hai-Yang; Dong, Xi-Yan; Zang, Shuang-Quan
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2018
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 7724
• a: 16.2679 ± 0.0002 Å
• b: 16.2679 ± 0.0002 Å
• c: 84.1291 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19281.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No