Information card for entry 4123913

Structure parameters

• Formula: C96 H52 Cd6.5 Cl5 N40 O6
• Calculated formula: C96 H52 Cd6.5 Cl5 N40 O6
• Title of publication: A Reversible Crystallinity-Preserving Phase Transition in Metal-Organic Frameworks: Discovery, Mechanistic Studies, and Potential Applications.
• Authors of publication: Liu, Dahuan; Liu, Tian-Fu; Chen, Ying-Pin; Zou, Lanfang; Feng, Dawei; Wang, Kecheng; Zhang, Qiang; Yuan, Shuai; Zhong, Chongli; Zhou, Hong-Cai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 24
• Pages of publication: 7740 - 7746
• a: 27.809 ± 0.003 Å
• b: 27.809 ± 0.003 Å
• c: 20.6 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15931 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 127
• Hermann-Mauguin space group symbol: P 4/m b m
• Hall space group symbol: -P 4 2ab
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2325
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No