Information card for entry 1559685

Structure parameters

• Common name: SHF-81
• Formula: C16 H6 Cd N2 O12
• Calculated formula: C16 H6 Cd N2 O12
• Title of publication: Multi-stimulus linear negative expansion of a breathing M(O₂CR)₄-node MOF.
• Authors of publication: Watkins, Daniel; Roseveare, Thomas M.; Warren, Mark R.; Thompson, Stephen P.; Fletcher, Ashleigh J.; Brammer, Lee
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 225
• Pages of publication: 133 - 151
• a: 14.515 ± 0.003 Å
• b: 14.515 ± 0.003 Å
• c: 12.8247 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2340 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.2728
• Weighted residual factors for all reflections included in the refinement: 0.3258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No