Information card for entry 4127349

Structure parameters

• Formula: C144 H192 N76 Ni14 O12
• Calculated formula: C144 H192 N76 Ni14 O12
• SMILES: c1n2c3C=[N](CC)[Ni]4562n2c(C=[N]4CC)c[n](c2)[Ni]24[n]7cn8c(C=[N](CC)[Ni]9%10%118n8c(C=[N]9CC)c[n](c8)[Ni]89[n]%12cn%13c(C=[N](CC)[Ni]%14%15%16%13n%13c(C=[N]%14CC)c[n](c%13)[Ni]%13%14[n]%17cn%18c(C=[N](CC)[Ni]%19%20%18(n%18c(C=[N]%19CC)c[n]([Ni]%19([n]1c3)[n]1cn3c(C=[N](CC)[Ni]%21%223(n3c(C=[N]%21CC)c[n]%14c3)n3c[n](cc3C=[N]%22CC)[Ni]([n]3cn%14c(c3)C=[N](CC)[Ni]3%21%14(n%14c[n]%13cc%14C=[N]3CC)n3c(C=[N]%21CC)c[n]9c3)([n]3cn9c(c3)C=[N](CC)[Ni]3%139(n9c[n]2cc9C=[N]3CC)n2c(C=[N]%13CC)c[n]%19c2)[n]2cn3c(c2)C=[N](CC)[Ni]293(n3c[n]8cc3C=[N]2CC)n2c(C=[N]9CC)c[n]4c2)c1)c%18)n1c[n]([Ni]([n]2cn5c(c2)C=[N]6CC)([n]2cn%15c(c2)C=[N]%16CC)[n]2cn%10c(c2)C=[N]%11CC)cc1C=[N]%20CC)c%17)c%12)c7.O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Fine-Tuning Apertures of Metal-Organic Cages: Encapsulation of Carbon Dioxide in Solution and Solid State.
• Authors of publication: Zhang, Xiang; Dong, Xia; Lu, Weigang; Luo, Dong; Zhu, Xiao-Wei; Li, Xue; Zhou, Xiao-Ping; Li, Dan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 29
• Pages of publication: 11621 - 11627
• a: 25.8521 ± 0.0006 Å
• b: 25.8521 ± 0.0006 Å
• c: 16.8589 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11267.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 89
• Hermann-Mauguin space group symbol: P 4 2 2
• Hall space group symbol: P 4 2
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No