Information card for entry 1514395

Structure parameters

• Formula: C51 H33 N7 O20 Zn3
• Calculated formula: C51.04 H24 N6.99 O19.98 Zn3
• Title of publication: Enhanced isosteric heat, selectivity, and uptake capacity of CO2 adsorption in a metal-organic framework by impregnated metal ions
• Authors of publication: Park, Hye Jeong; Suh, Myunghyun Paik
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 685
• a: 16.49 ± 0.001 Å
• b: 16.49 ± 0.001 Å
• c: 14.05 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3308.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.3384
• Weighted residual factors for all reflections included in the refinement: 0.3453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.58
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No