Information card for entry 4121070

Structure parameters

• Formula: C264 H228 N76 Ni14 O12
• Calculated formula: C264 H228 N76 Ni14 O12
• SMILES: c1cccc(c1)C[N]1[Ni]2345[N](Cc6ccccc6)=Cc6n2c[n](c6)[Ni]26[n]7cn8c(C=[N](Cc9ccccc9)[Ni]9%10%118[N](Cc8ccccc8)=Cc8n9c[n](c8)[Ni]89[n]%12cn%13c(C=[N](Cc%14ccccc%14)[Ni]%14%15%16%13[N](Cc%13ccccc%13)=Cc%13n%14c[n](c%13)[Ni]%13%14[n]%17cn%18c(C=[N](Cc%19ccccc%19)[Ni]%19%20%18([N](Cc%18ccccc%18)=Cc%18cn([Ni]%21([n]%22cn4c(c%22)C=1)n1cc4C=[N](Cc%22ccccc%22)[Ni]%22%23([n]%24cn6cc%24C=[N]%22Cc6ccccc6)([N](=Cc6c[n]([Ni]([n]%22cn%24c(c%22)C=[N](Cc%22ccccc%22)[Ni]%22%25%24([n]%24cn%21cc%24C=[N]%22Cc%21ccccc%21)[N](Cc%21ccccc%21)=Cc%21n%25c[n]%13c%21)([n]%13cn%21c(c%13)C=[N](Cc%13ccccc%13)[Ni]%13%22%21([n]%21cn9cc%21C=[N]%13Cc9ccccc9)[N](Cc9ccccc9)=Cc9cn2c[n]%229)[n]2cn9c(c2)C=[N](Cc2ccccc2)[Ni]2%139([n]9cn%14cc9C=[N]2Cc2ccccc2)[N](Cc2ccccc2)=Cc2cn8c[n]%132)cn%236)Cc2ccccc2)[n]4c1)c[n]%19%18)[N](=Cc1n%20c[n]([Ni]([n]2cn5c(c2)C=[N]3Cc2ccccc2)([n]2cn%16c(c2)C=[N]%15Cc2ccccc2)[n]2cn%11c(c2)C=[N]%10Cc2ccccc2)c1)Cc1ccccc1)c%17)c%12)c7.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to Cage Transformation
• Authors of publication: Xiao-Ping Zhou; Yuan Wu; Dan Li
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16062 - 16065
• a: 29.3144 ± 0.0002 Å
• b: 29.3144 ± 0.0002 Å
• c: 38.4099 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33006.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.2982
• Weighted residual factors for all reflections included in the refinement: 0.312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No