Information card for entry 7249921

Structure parameters

• Common name: ZRFSIX-21-Cu-Beta
• Formula: C20 H22 Cu F6 N6 Zr
• Calculated formula: C20 H22 Cu F5.998 N6 Zr
• Title of publication: Fine-tuning of gas uptake and selectivity in a hexafluorozirconate pillared coordination network that features two porous phases
• Authors of publication: Harvey-Reid, Nathan C.; Scott, Hayley S.; Patil, Komal M.; Kumar, Naveen; Healy, Colm; Zaworotko, Michael J.; Mukherjee, Soumya; Kruger, Paul E.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 12
• Pages of publication: 1736 - 1741
• a: 14.6449 ± 0.0017 Å
• b: 16.654 ± 0.003 Å
• c: 14.6352 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569.5 ± 0.8 ų
• Cell temperature: 120 ± 0.11 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.2864
• Weighted residual factors for all reflections included in the refinement: 0.3335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No