Information card for entry 7121299

Structure parameters

• Formula: C58 H100.97 O76.48 Zr12
• Calculated formula: C58 H100.972 O76.486 Zr12
• Title of publication: Incorporation of an intact dimeric Zr₁₂ oxo cluster from a molecular precursor in a new zirconium metal-organic framework.
• Authors of publication: Bezrukov, Andrey A.; Törnroos, Karl W; Le Roux, Erwan; Dietzel, Pascal D. C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 2735 - 2738
• a: 20.287 ± 0.003 Å
• b: 12.5914 ± 0.0018 Å
• c: 20.241 ± 0.003 Å
• α: 90°
• β: 100.188 ± 0.002°
• γ: 90°
• Cell volume: 5088.9 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No