Information card for entry 4125937

Structure parameters

• Formula: C156 H96 O32 Zr6
• Calculated formula: C156 H92 O32 Zr6
• Title of publication: Functional Versatility of a Series of Zr Metal-Organic Frameworks Probed by Solid-State Photoluminescence Spectroscopy.
• Authors of publication: Marshall, Ross J.; Kalinovskyy, Yaroslav; Griffin, Sarah L.; Wilson, Claire; Blight, Barry A.; Forgan, Ross S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6253 - 6260
• a: 28.151 ± 0.0002 Å
• b: 28.1718 ± 0.0003 Å
• c: 39.9493 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31682.4 ± 0.5 ų
• Cell temperature: 99.9 ± 0.4 K
• Ambient diffraction temperature: 99.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 74
• Hermann-Mauguin space group symbol: I m m a
• Hall space group symbol: -I 2b 2
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No