Information card for entry 4000762

Structure parameters

• Common name: Cu-TBA-2F
• Formula: C11.16 H8 Cu F0.33 N5 O3
• Calculated formula: C11.164 H8 Cu F0.334 N5 O3
• Title of publication: Structural Isomerism and Effect of Fluorination on Gas Adsorption in Copper-Tetrazolate Based Metal Organic Frameworks
• Authors of publication: Pachfule, Pradip; Chen, Yifei; Sahoo, Subash Chandra; Jiang, Jianwen; Banerjee, Rahul
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 11
• Pages of publication: 2908
• a: 7.185 ± 0.0015 Å
• b: 9.1854 ± 0.0019 Å
• c: 21.544 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1421.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 46
• Hermann-Mauguin space group symbol: I m a 2
• Hall space group symbol: I 2 -2a
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No