Information card for entry 4509729

Structure parameters

• Formula: C49.25 H25.25 Cl3.75 N4 O12 Zn2
• Calculated formula: C49.25 H25.25 Cl3.75 N4 O12 Zn2
• Title of publication: Crystal to Crystal Guest Exchange in a Mixed Ligand Metal−Organic Framework
• Authors of publication: Nelson, Andrew P.; Parrish, Damon A.; Cambrea, Lee R.; Baldwin, Lawrence C.; Trivedi, Nirupam J.; Mulfort, Karen L.; Farha, Omar K.; Hupp, Joseph T.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4588
• a: 12.972 ± 0.004 Å
• b: 22.296 ± 0.007 Å
• c: 12.988 ± 0.004 Å
• α: 90°
• β: 109.376 ± 0.005°
• γ: 90°
• Cell volume: 3543.7 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1811
• Residual factor for significantly intense reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.3933
• Weighted residual factors for all reflections included in the refinement: 0.4102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.611
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No