Information card for entry 7225575

Structure parameters

• Formula: C60 H66 Mn3 N12 O17.5
• Calculated formula: C60 H66 Mn3 N12 O17.5
• 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: 11.5248 ± 0.0006 Å
• b: 15.4562 ± 0.0009 Å
• c: 18.8105 ± 0.0011 Å
• α: 91.181 ± 0.003°
• β: 98.392 ± 0.003°
• γ: 107.518 ± 0.003°
• Cell volume: 3153.7 ± 0.3 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: 0.1276
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No