Information card for entry 1552287

Structure parameters

• Formula: C18 H10 N O4 Zn
• Calculated formula: C18 H10 N O4 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: 10.7494 ± 0.0011 Å
• b: 16.2516 ± 0.0015 Å
• c: 18.7137 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3269.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 69
• Hermann-Mauguin space group symbol: F m m m
• Hall space group symbol: -F 2 2
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1782
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No