Information card for entry 4121409

Structure parameters

• Formula: C52.2 H32.8 N3.4 O12.4 Zn3
• Calculated formula: C52.2 H32.8 N3.4 O12.4 Zn3
• Title of publication: Direct evidence for single-crystal to single-crystal switching of degree of interpenetration in a metal-organic framework.
• Authors of publication: Aggarwal, Himanshu; Bhatt, Prashant M.; Bezuidenhout, Charl X.; Barbour, Leonard J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3776 - 3779
• a: 17.0963 ± 0.0003 Å
• b: 19.9054 ± 0.0003 Å
• c: 14.0678 ± 0.0002 Å
• α: 90°
• β: 95.978 ± 0.001°
• γ: 90°
• Cell volume: 4761.36 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No