Information card for entry 4135511

Structure parameters

• Formula: C66 H54 Br12 N6 O20 Pd5 Zr6
• Calculated formula: C66 H54 Br12 N6 O20 Pd5 Zr6
• SMILES: [Pd]1(Br)(Br)[n]2ccc(C3=[O][Zr]456789%10([O]%11[Zr]%12%13%14%15%16(O3)(O[Zr]3%17%18%19%20%11(O4)([O]=C(O5)c4cc[n]([Pd](Br)(Br)[n]5ccc(C%11=[O][Zr]%21%22%23%24%25%26%27([O]%28[Zr]%29%30%31%32%33(O%21)(OC(=[O][Zr]%21%34%35%36%28(O%29)(O%22)(O%11)[cH]%11[cH]%21[cH]%34[cH]%35[cH]%36%11)c%11cc[n]([Pd](Br)(Br)[n]%21ccc(cc%21)C(=[O]%12)O3)cc%11)([O]=C(O%23)c3cc[n]1cc3)[cH]1[cH]%31[cH]%33[cH]%32[cH]%301)[cH]1[cH]%25[cH]%24[cH]%27[cH]%261)cc5)cc4)[cH]1[cH]%17[cH]%18[cH]%19[cH]%201)(O6)[cH]1[cH]%15[cH]%16[cH]%14[cH]%131)[cH]1[cH]7[cH]8[cH]9[cH]%101)cc2.[Pd]1(Br)([Br][Pd]([Br]1)(Br)Br)Br
• Title of publication: Highly Specific Coordination-Driven Self-Assembly of 2D Heterometallic Metal-Organic Frameworks with Unprecedented Johnson-type (<i>J</i>₅₁) Nonanuclear Zr-Oxocarboxylate Clusters.
• Authors of publication: Gong, Wei; Arman, Hadi; Chen, Zhijie; Xie, Yi; Son, Florencia A.; Cui, Hui; Chen, Xinfa; Shi, Yanshu; Liu, Yan; Chen, Banglin; Farha, Omar K.; Cui, Yong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 657 - 663
• a: 15.1229 ± 0.0003 Å
• b: 20.0995 ± 0.0004 Å
• c: 25.5356 ± 0.0004 Å
• α: 76.234 ± 0.002°
• β: 79.884 ± 0.001°
• γ: 68.246 ± 0.002°
• Cell volume: 6969 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No