Information card for entry 7228820

Structure parameters

• Chemical name: CuAcO-CuTPyP
• Formula: C7 H7 Cu0.63 N O2
• Calculated formula: C7 H7 Cu0.625 N O2
• Title of publication: Supramolecular Porphyrin-Based Metal-Organic Frameworks: Cu(II) Naphthoate-Cu(II) TetraPyridyl Porphine Structures Exhibiting Selective CO2/N2 Separation
• Authors of publication: Ohmura, Tetsushi; Setoyama, Norihiko; Mukae, Yusuke; Usuki, Arimitsu; Senda, Shunsuke; Matsumoto, Tsuyoshi; Tatsumi, Kazuyuki
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 22.346 ± 0.0007 Å
• b: 22.346 ± 0.0007 Å
• c: 14.2977 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7139.5 ± 0.5 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No