Information card for entry 4133725

Structure parameters

• Common name: Co2(dobdc)(cis-2-butene)1.6
• Formula: C14.31 H14.61 Co2 O6
• Calculated formula: C14.408 H14.816 Co2 O6
• Title of publication: Thermodynamic Separation of 1-Butene from 2-Butene in Metal-Organic Frameworks with Open Metal Sites.
• Authors of publication: Barnett, Brandon R.; Parker, Surya T.; Paley, Maria V.; Gonzalez, Miguel I.; Biggins, Naomi; Oktawiec, Julia; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 45
• Pages of publication: 18325 - 18333
• a: 25.892 ± 0.004 Å
• b: 25.892 ± 0.004 Å
• c: 6.848 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3975.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No