Information card for entry 1566953

Structure parameters

• Formula: C249 H289 N25 O80 Zr6
• Calculated formula: C210 H127.999 N12 O32 Zr6
• Title of publication: Docking rings in a solid: reversible assembling of pseudorotaxanes inside a zirconium metal–organic framework
• Authors of publication: Li, Xia; Xie, Jialin; Du, Zhenglin; Jiang, Long; Li, Guangqin; Ling, Sanliang; Zhu, Kelong
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 38.4865 ± 0.0007 Å
• b: 38.4865 ± 0.0007 Å
• c: 38.4865 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 57006.6 ± 1.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 202
• Hermann-Mauguin space group symbol: F m -3
• Hall space group symbol: -F 2 2 3
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.3408
• Weighted residual factors for all reflections included in the refinement: 0.3661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.679
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No