Information card for entry 7210784

Structure parameters

• Formula: C199 H219 N21 O61 Zn8
• Calculated formula: C160 H80 N8 O48 Zn8
• Title of publication: A zwitterionic metal‒organic framework with free carboxylic acid sites that exhibits enhanced hydrogen adsorption energies
• Authors of publication: Lalonde, Marianne B.; Getman, Rachel B.; Lee, Jeong Yong; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A.; Georgiev, Peter A.; Embs, Jan P.; Eckert, Juergen; Farha, Omar K.; Snurr, Randall Q.; Hupp, Joseph T.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 45
• Pages of publication: 9408
• a: 14.8149 ± 0.0018 Å
• b: 54.114 ± 0.006 Å
• c: 9.2584 ± 0.0012 Å
• α: 90°
• β: 110.055 ± 0.009°
• γ: 90°
• Cell volume: 6972.3 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2304
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.622
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No