Information card for entry 4131848

Structure parameters

• Formula: C46 H34 O16 Zr3
• Calculated formula: C46 H34 O16 Zr3
• Title of publication: Unusual and Tunable Negative Linear Compressibility in the Metal-Organic Framework MFM-133(M) (M = Zr, Hf).
• Authors of publication: Yan, Yong; O'Connor, Alice E; Kanthasamy, Gopikkaa; Atkinson, George; Allan, David R.; Blake, Alexander J.; Schröder, Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 11
• Pages of publication: 3952 - 3958
• a: 19.0173 ± 0.0006 Å
• b: 19.0173 ± 0.0006 Å
• c: 32.8783 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11890.7 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 128
• Hermann-Mauguin space group symbol: P 4/m n c
• Hall space group symbol: -P 4 2n
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No