Information card for entry 4514257

Structure parameters

• Formula: C90 H42 N12 O32 Zn8
• Calculated formula: C90 H42 N12 O32 Zn8
• Title of publication: Metal-Organic Frameworks with Internal Urea-Functionalized Dicarboxylate Linkers for SO2 and NH3 Adsorption.
• Authors of publication: Glomb, Sebastian; Woschko, Dennis; Makhloufi, Gamall; Janiak, Christoph
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 42
• Pages of publication: 37419 - 37434
• a: 24.4635 ± 0.0015 Å
• b: 24.4635 ± 0.0015 Å
• c: 112.996 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 58564 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1564
• Residual factor for significantly intense reflections: 0.1107
• Weighted residual factors for significantly intense reflections: 0.3052
• Weighted residual factors for all reflections included in the refinement: 0.3443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No