Information card for entry 4126403

Structure parameters

• Common name: Zn2(dobpdc)(dmen)0.976(dmen-CO2)0.758
• Formula: C21.91 H26.82 N3.47 O7.95 Zn2
• Calculated formula: C21.912 H26.816 N3.468 O7.952 Zn2
• Title of publication: A Diaminopropane-Appended Metal‒Organic Framework Enabling Efficient CO2 Capture from Coal Flue Gas via a Mixed Adsorption Mechanism
• Authors of publication: Milner, Phillip J.; Siegelman, Rebecca L.; Forse, Alexander C.; Gonzalez, Miguel I.; Runčevski, Tomče; Martell, Jeffrey D.; Reimer, Jeffrey A.; Long, Jeffrey R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 21.3008 ± 0.0009 Å
• b: 21.3008 ± 0.0009 Å
• c: 6.877 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2702.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.075
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No