Information card for entry 7121298

Structure parameters

• Formula: C86 H102 O72 P2 Zr12
• Calculated formula: C86 H102 O72 P2 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: 12.2903 ± 0.0016 Å
• b: 16.666 ± 0.002 Å
• c: 19.138 ± 0.002 Å
• α: 72.79 ± 0.002°
• β: 80.54 ± 0.002°
• γ: 74.886 ± 0.002°
• Cell volume: 3598.8 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No