Information card for entry 7225573

Structure parameters

• Formula: C58 H64 Mn3 N10 O18
• Calculated formula: C58 H64 Mn3 N10 O18
• Title of publication: In situ identification and absolute separation of small molecules by single crystal X-ray diffraction in metal‒organic frameworks
• Authors of publication: Gao, Heng Ya; Zhang, Le; Yan, Chang Sheng; Meng, Li Na; Li, Jian Qiang; Meng, Pan Pan; Gong, Le Le; Luo, Feng
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 29
• Pages of publication: 5429
• a: 11.2155 ± 0.0019 Å
• b: 12.436 ± 0.002 Å
• c: 12.44 ± 0.002 Å
• α: 102.507 ± 0.008°
• β: 91.252 ± 0.008°
• γ: 110.743 ± 0.008°
• Cell volume: 1574.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No