Information card for entry 4130317

Structure parameters

• Formula: C54 H72 Co3 O30 P6 S3
• Calculated formula: C48 H54 Co3 O28.119 P6 S1.506
• Title of publication: Proton Conduction in a Phosphonate-Based Metal-Organic Framework Mediated by Intrinsic "Free Diffusion inside a Sphere".
• Authors of publication: Pili, Simona; Argent, Stephen P.; Morris, Christopher G.; Rought, Peter; García-Sakai, Victoria; Silverwood, Ian P.; Easun, Timothy L.; Li, Ming; Warren, Mark R.; Murray, Claire A.; Tang, Chiu C.; Yang, Sihai; Schröder, Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 20
• Pages of publication: 6352 - 6355
• a: 16.348 ± 0.009 Å
• b: 16.348 ± 0.009 Å
• c: 14.922 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3454 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2494
• Weighted residual factors for all reflections included in the refinement: 0.2803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No