Information card for entry 7225348

Structure parameters

• Formula: C46 H44 N4 O9 S2 Zn
• Calculated formula: C46 H44 N4 O9 S2 Zn
• Title of publication: Two cyclohexane-type octadecanuclear metalla-macrocycle-based metal organic frameworks and adsorption properties
• Authors of publication: Chen, Shufang; Hu, Jiyong; Zhao, Jin'an; Zhang, Jin; Yu, Huaibin; Zhi, Shuangcheng; Zhang, Junshuai; Gong, Zhanqiang
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5353
• a: 42.559 ± 0.0002 Å
• b: 42.559 ± 0.0002 Å
• c: 42.559 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 77085.8 ± 0.6 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 230
• Hermann-Mauguin space group symbol: I a -3 d
• Hall space group symbol: -I 4bd 2c 3
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.2056
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No