Information card for entry 7212898

Structure parameters

• Formula: C280 H418.26 Cu3 N24 Na12.8 Ni3.6 O201.12 S16
• Calculated formula: C280 H204 Cu3 N24 Na12.8 Ni3.6 O110 S16
• SMILES: [Cu]123[n]4c5=C(c6n1c(cc6)C(=c1[n]2c(cc1)C(=c1n3c(=C(c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.[Cu]123[n]4c5=C(c6n1c(cc6)C(=c1[n]2c(cc1)C(=c1n3c(=C(c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)c1cc[n+](cc1)C.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c3c(Cc4c(c(Cc5c(c1cc(c5)S(=O)(=O)[O-])OCC(=O)O[Ni](OC(=O)COc1c5Cc6c(OCC(=O)[O-])c(Cc7c(c(Cc8c(c(Cc1cc(c5)S(=O)(=O)[O-])cc(c8)S(=O)(=O)[O-])OCC(=O)[O-])cc(c7)S(=O)(=O)[O-])OCC(=O)O[Ni](OC(=O)CO3)([OH2])([OH2])[OH2])cc(S(=O)(=O)[O-])c6)([OH2])([OH2])[OH2])cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OCCOCCO.O.O.O.O.O.O.[Cu]123n4c5=C(c6[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(C(=c4cc5)c2cc[n+](cc2)C)cc1)c1cc[n+](cc1)C)c1cc[n+](cc1)C)cc6)c1cc[n+](cc1)C.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c3c(Cc4c(c(Cc5c(c1cc(c5)S(=O)(=O)[O-])OCC(=O)O[Ni](OC(=O)COc1c5Cc6c(OCC(=O)[O-])c(Cc7c(c(Cc8c(c(Cc1cc(c5)S(=O)(=O)[O-])cc(c8)S(=O)(=O)[O-])OCC(=O)[O-])cc(c7)S(=O)(=O)[O-])OCC(=O)O[Ni](OC(=O)CO3)([OH2])([OH2])[OH2])cc(S(=O)(=O)[O-])c6)([OH2])([OH2])[OH2])cc(c4)S(=O)(=O)[O-])OCC(=O)[O-])cc(c2)S(=O)(=O)[O-])OCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: A bifunctionalized porous material containing discrete assemblies of copper-porphyrins and calixarenes metallated by ion diffusion
• Authors of publication: De Zorzi, Rita; Guidolin, Nicol; Randaccio, Lucio; Geremia, Silvano
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4056
• a: 50.17 ± 0.004 Å
• b: 50.17 ± 0.004 Å
• c: 49.46 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 124492 ± 15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.3237
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No