Information card for entry 4341085

Structure parameters

• Formula: C46 H38 N2 O8 Zn2
• Calculated formula: C46.08 H30.16 N2 O8 Zn2
• Title of publication: Enhanced Gas Sorption Properties and Unique Behavior toward Liquid Water in a Pillared-Paddlewheel Metal-Organic Framework Transmetalated with Ni(II).
• Authors of publication: Karagiaridi, Olga; Bury, Wojciech; Fairen-Jimenez, David; Wilmer, Christopher E.; Sarjeant, Amy A.; Hupp, Joseph T.; Farha, Omar K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10432 - 10436
• a: 15.6918 ± 0.0003 Å
• b: 15.6918 ± 0.0003 Å
• c: 9.46 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2329.36 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 123
• Hermann-Mauguin space group symbol: P 4/m m m
• Hall space group symbol: -P 4 2
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.3485
• Weighted residual factors for all reflections included in the refinement: 0.3567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.766
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No