Information card for entry 4507862

Structure parameters

• Formula: C31 H23 Cl3 Cu3 F6 N10 O7 S2
• Calculated formula: C31 H23 Cl3 Cu3 F6 N10 O7 S2
• Title of publication: Selective CO2Adsorption on Metal-Organic Frameworks Based on Trinuclear Cu3-Pyrazolato Complexes: An Experimental and Computational Study
• Authors of publication: Mathivathanan, Logesh; Torres-King, Jorge; Primera-Pedrozo, José N.; García-Ricard, Omar J.; Hernández-Maldonado, Arturo J.; Santana, Juan A.; Raptis, Raphael G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 2628
• a: 12.287 ± 0.008 Å
• b: 12.916 ± 0.008 Å
• c: 18.199 ± 0.012 Å
• α: 86.733 ± 0.008°
• β: 70.443 ± 0.008°
• γ: 80.146 ± 0.008°
• Cell volume: 2681 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2145
• Residual factor for significantly intense reflections: 0.1718
• Weighted residual factors for significantly intense reflections: 0.4152
• Weighted residual factors for all reflections included in the refinement: 0.4365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No