Information card for entry 7246245

Structure parameters

• Formula: C120 H48 B12 Fe6 N36 O68 Zr6
• Calculated formula: C120 H48 B12 Fe6 N36 O68 Zr6
• Title of publication: Synthesis of zirconium-based metal–organic frameworks with iron(ii) clathrochelate ligands
• Authors of publication: Shetty, Suchetha; Idrees, Karam B.; Xie, Haomiao; Alameddine, Bassam; Farha, Omar K.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 1550 - 1555
• a: 37.5848 ± 0.0003 Å
• b: 37.5848 ± 0.0003 Å
• c: 37.5848 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 53092.9 ± 0.7 ų
• Cell temperature: 200.01 ± 0.1 K
• Ambient diffraction temperature: 200.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.2257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No