Information card for entry 1547341

Structure parameters

• Chemical name: CLMOP-1c
• Formula: C149.6 H188 Cl6 N8 O47.4 Zr12
• Calculated formula: C108 H72 Cl6 O40 Zr12
• SMILES: [Zr]12345678([O]=C9O[Zr]%10%11%12%13%14%15([O]1[Zr]1%16%17%18%19([O]=C(O3)c3ccc(C%20=[O][Zr]%21%22%23%24%25%26%27([O]=C%28O[Zr]%29%30%31%32%33%34([O]=C(O[Zr]%35%36%37%38([O]%21%29)([OH]%23)(O%20)([OH]%30)[cH]%20[cH]%36[cH]%35[cH]%37[cH]%38%20)c%20ccc(C%21=[O][Zr]%23%29%30%35%36%37%38(OC(=[O][Zr]%39%40%41%42%43%44([O]%23[Zr]%23%45%46%47([O]=C(O%39)c%39ccc(C%48=[O][Zr]%49%50%51%52%53%54%55(OC(=[O][Zr]%56%57%58%59%60%61([O]%49[Zr]%49%62%63%64([O]=C(O%56)c%56ccc%28cc%56)(O%48)([OH]%50)([OH]%57)[cH]%28[cH]%49[cH]%63[cH]%62[cH]%64%28)([OH]%51)[cH]%28[cH]%59[cH]%58[cH]%60[cH]%61%28)c%28ccc9cc%28)[cH]9[cH]%53[cH]%52[cH]%54[cH]%559)cc%39)(O%21)([OH]%29)([OH]%40)[cH]9[cH]%23[cH]%46[cH]%45[cH]%479)([OH]%30)[cH]9[cH]%42[cH]%41[cH]%43[cH]%449)c9ccc(C(=[O]%10)O1)cc9)[cH]1[cH]%36[cH]%35[cH]%37[cH]%381)cc%20)([OH]%22)[cH]1[cH]%31[cH]%33[cH]%32[cH]%341)[cH]1[cH]%25[cH]%24[cH]%26[cH]%271)cc3)([OH]%11)([OH]4)[cH]1[cH]%18[cH]%19[cH]%17[cH]%161)([OH]2)[cH]1[cH]%14[cH]%15[cH]%13[cH]%121)[cH]1[cH]7[cH]8[cH]6[cH]51.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Cross-linking Zr-based Metal-Organic Polyhedra via Postsynthetic Polymerization
• Authors of publication: Nam, Dongsik; Huh, Jihyun; Lee, Jiyoung; Kwak, Ja Hun; Jeong, Hu Young; Choi, Kyungmin; Choe, Wonyoung
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 26.221 ± 0.004 Å
• b: 26.221 ± 0.004 Å
• c: 60.059 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 35761 ± 11 ų
• Cell temperature: 134 ± 2 K
• Ambient diffraction temperature: 134 ± 2 K
• Number of distinct elements: 6
• 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: 0.1439
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2562
• Weighted residual factors for all reflections included in the refinement: 0.2949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.66 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No