Information card for entry 4127080

Structure parameters

• Common name: Zn2(dobpdc)(CO2)1.26
• Formula: C15.23 H6 O8.46 Zn2
• Calculated formula: C15.262 H6 O8.524 Zn2
• Title of publication: Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal-Organic Framework Zn2(dobpdc).
• Authors of publication: Forse, Alexander C.; Gonzalez, Miguel I.; Siegelman, Rebecca L.; Witherspoon, Velencia J.; Jawahery, Sudi; Mercado, Rocio; Milner, Phillip J.; Martell, Jeffrey D.; Smit, Berend; Blümich, Bernhard; Long, Jeffrey R.; Reimer, Jeffrey A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 21.64 ± 0.002 Å
• b: 21.64 ± 0.002 Å
• c: 6.7928 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2754.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No