Information card for entry 4003303

Structure parameters

• Formula: C24 H15 Cl Fe3 N3 O16
• Calculated formula: C24 H9 Cl1.01 Fe3 N3 O16
• Title of publication: Gaining Insights on the H2‒Sorbent Interactions: Robust soc-MOF Platform as a Case Study
• Authors of publication: Cairns, Amy J.; Eckert, Juergen; Wojtas, Lukasz; Thommes, Matthias; Wallacher, Dirk; Georgiev, Peter A.; Forster, Paul M.; Belmabkhout, Youssef; Ollivier, Jacques; Eddaoudi, Mohamed
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 7353
• a: 21.872 ± 0.0009 Å
• b: 21.872 ± 0.0009 Å
• c: 21.872 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10463.2 ± 0.7 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 K
• Number of distinct elements: 6
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No