Information card for entry 1576030

Structure parameters

• Formula: C44 H21 O16 Zr3
• Calculated formula: C44 H21 O16 Zr3
• Title of publication: Linker desymmetrisation unlocks new topologies, defective clusters, and catalytic activity in zirconium- and rare-earth metal-organic frameworks.
• Authors of publication: Ortín-Rubio, Borja; Yang, Yunhui; Borrego-Marin, Emilio; Rostoll-Berenguer, Jaume; Vila, Carlos; Juanhuix, Judith; Imaz, Inhar; Navarro, Jorge A. R.; Maspoch, Daniel
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 21600 - 21613
• a: 39.9365 ± 0.0004 Å
• b: 39.9365 ± 0.0004 Å
• c: 24.4862 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 33821.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2395
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.82653 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No