Information card for entry 1501629

Structure parameters

• Formula: C30 H36 F4 In N3 O14
• Calculated formula: C22 H6 F4 In O8
• Title of publication: Pore with gate: modulating hydrogen storage in metal-organic framework materials via cation exchange
• Authors of publication: Yang, Sihai; Callear, Samantha K.; Ramirez-Cuesta, Anibal J.; David, William I. F.; Sun, Junliang; Blake, Alexander J.; Champness, Neil R.; Schröder, Martin
• Journal of publication: Faraday Discussions
• Year of publication: 2011
• Journal volume: 151
• Pages of publication: 19
• a: 19.807 ± 0.005 Å
• b: 19.807 ± 0.005 Å
• c: 53.454 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20971 ± 8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.6943 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No