Information card for entry 7700396

Structure parameters

• Formula: C222 H282 N30 O66 Zr6
• Calculated formula: C132 H60 O36 Zr6
• Title of publication: A highly augmented, (12,3)-connected Zr-MOF containing hydrated coordination sites for the catalytic transformation of gaseous CO₂ to cyclic carbonates.
• Authors of publication: Jin, Guanghua; Sensharma, Debobroto; Zhu, Nianyong; Vaesen, Sebastien; Schmitt, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 15487 - 15492
• a: 33.102 ± 0.003 Å
• b: 33.102 ± 0.003 Å
• c: 21.711 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23790 ± 4 ų
• Cell temperature: 215 ± 2 K
• Ambient diffraction temperature: 215 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No