Information card for entry 4130318

Structure parameters

• Formula: C54 H72 N0 Ni3 O30 P6 S3
• Calculated formula: C49.902 H35.706 Ni3 O29.856 P6 S1.263
• 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: 16.323 ± 0.006 Å
• b: 16.323 ± 0.006 Å
• c: 14.933 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3446 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2414
• Weighted residual factors for all reflections included in the refinement: 0.2629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No