Information card for entry 4350008

Structure parameters

• Formula: C39 H74 Cu5 I4 N44 O16
• Calculated formula: C33 H28 Cu5 I4 N5 O4
• Title of publication: Two CuxIy-based copper‒organic frameworks with multiple secondary building units (SBUs): structure, gas adsorption and impressive ability of I2 sorption and release
• Authors of publication: Jia, Mingwei; Li, Jiantang; Che, Songtian; Kan, Liang; Li, Guanghua; Liu, Yunling
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1261
• a: 25.0169 ± 0.0009 Å
• b: 25.2369 ± 0.0008 Å
• c: 22.522 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14219.2 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No