Information card for entry 4504221

Structure parameters

• Formula: C31 H21.5 Cu2 F8.5 N2 O9.25
• Calculated formula: C30.896 H13 Cu2 F8.576 N2 O9.16
• Title of publication: Guest-Dependent Cavities in Two-Dimensional Metal−Organic Frameworks Sustained by Tetrafluoro-1,3-benzenedicarboxylate
• Authors of publication: Wang, Zhenqiang; Kravtsov, Victor Ch.; Walsh, Rosa B.; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1154
• a: 13.0006 ± 0.0014 Å
• b: 12.9131 ± 0.0013 Å
• c: 20.042 ± 0.002 Å
• α: 90°
• β: 103.889 ± 0.002°
• γ: 90°
• Cell volume: 3266.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No