Information card for entry 7130736

Structure parameters

• Common name: Sc2BDC3
• Formula: C13.9 H10.5 O6 Sc
• Calculated formula: C12 H6 O6 Sc
• Title of publication: Pressure and Guest-Mediated Pore Shape Modification in a Small Pore MOF to 1200 bar
• Authors of publication: McMonagle, Charles J.; Turner, Gemma; Jones, Isabelle; Allan, David Robert; Warren, Mark R.; Kamenev, K.; Parsons, Simon; Wright, Paul; Moggach, Stephen A.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.7606 ± 0.0005 Å
• b: 20.7017 ± 0.0013 Å
• c: 34.245 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6210.6 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Cell measurement pressure: 100000 kPa
• Ambient diffracton pressure: 100000 kPa
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections: 0.1149
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No