Information card for entry 4126404

Structure parameters

• Common name: Zn2(dobpdc)(dmen)1.61-(H2O)0.70
• Formula: C20.44 H26.72 N3.22 O6.7 Zn2
• Calculated formula: C20.44 H25.316 N3.61 O6.7 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: 21.4217 ± 0.0008 Å
• b: 21.4217 ± 0.0008 Å
• c: 6.8386 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2717.73 ± 0.19 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: 0.0588
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.8856 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No