Information card for entry 1552289

Structure parameters

• Formula: C19 H12 N O6 Zn
• Calculated formula: C19 H12 N O6 Zn
• Title of publication: CO2-induced single-crystal to single-crystal transformations of an interpenetrated flexible MOF explained by in situ crystallographic analysis and molecular modeling
• Authors of publication: Hazra, Arpan; van Heerden, Dewald; Sanyal, Somananda; Lama, Prem; Esterhuysen, Catharine; Barbour, Len
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.556 ± 0.008 Å
• b: 14.296 ± 0.007 Å
• c: 16.325 ± 0.008 Å
• α: 90°
• β: 97.679 ± 0.012°
• γ: 90°
• Cell volume: 3829 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No