Information card for entry 7116357

Structure parameters

• Chemical name: 1
• Formula: C61 H84 Cl Cu4 N20 O29.5
• Calculated formula: C36 H32 Cl Cu4 N15 O21
• Title of publication: A cage-based cationic body-centered tetragonal metal-organic framework: single-crystal to single-crystal transformation and selective uptake of organic dyes
• Authors of publication: Di-ming Chen; Wei Shi; Peng Cheng
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 370
• a: 13.959 ± 0.0003 Å
• b: 13.959 ± 0.0003 Å
• c: 20.0475 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3906.3 ± 0.2 ų
• Cell temperature: 139 ± 2 K
• Ambient diffraction temperature: 139 ± 2 K
• Number of distinct elements: 6
• Space group number: 139
• Hermann-Mauguin space group symbol: I 4/m m m
• Hall space group symbol: -I 4 2
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No