Information card for entry 4125934

Structure parameters

• Formula: C144 H64 Hf6 N12 O32 S6
• Calculated formula: C144 H60 Hf6 N12 O32 S6
• 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: 39.867 ± 0.002 Å
• b: 39.867 ± 0.002 Å
• c: 39.867 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 63364 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 227
• Hermann-Mauguin space group symbol: F d -3 m
• Hall space group symbol: -F 4vw 2vw 3
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No