Information card for entry 4506910

Structure parameters

• Formula: C274 H198 N24 Na12.62 Ni6 O135.26 S16
• Calculated formula: C274 H198 N24 Na12.6 Ni6 O135.2 S16
• SMILES: [nH]1c2=C(c3cc[n+](cc3)C)c3nc(cc3)=C(c3[nH]c(C(=c4nc(C(=c1cc2)c1cc[n+](cc1)C)cc4)c1cc[n](cc1)[Ni]([OH2])([OH2])(OC(=O)COc1c2Cc4c(OCC(=O)[O-])c(Cc5c(OCC(=O)[O-])c(Cc6c(OCC(=O)O[Ni]7(OC(=[O]7)COc7c8Cc9c(c(cc(c9)S(=O)(=O)[O-])Cc9c(OCC(O[Ni]([OH2])([OH2])([OH2])([OH2])[OH2])=O)c(Cc%10c(OCC(=O)[O-])c(Cc7cc(S(=O)(=O)[O-])c8)cc(S(=O)(=O)[O-])c%10)cc(S(=O)(=O)[O-])c9)OCC(=O)[O-])([OH2])([OH2])[OH2])c(Cc1cc(S(=O)(=O)[O-])c2)cc(S(=O)(=O)[O-])c6)cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)([OH2])[OH2])cc3)c1cc[n+](cc1)C.[nH]1c2=C(c3cc[n+](C)cc3)c3nc(=C(c4[nH]c(C(c5cc[n+](cc5)C)=c5ccc(C(=c1cc2)c1cc[n+](cc1)C)n5)cc4)c1cc[n+](cc1)C)cc3.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])OC(COc1c2Cc3c(c(Cc4cc(cc(c4OCC4=[O][Ni]([OH2])([OH2])([OH2])(OC(=O)COc5c6cc(cc5Cc5cc(cc(c5OCC(=O)O[Ni]([n]5ccc(C7=c8[nH]c(=C(c9nc(cc9)=C(c9[nH]c(C(c%10cc[n+](cc%10)C)=c%10nc7cc%10)cc9)c7cc[n+](cc7)C)c7cc[n+](cc7)C)cc8)cc5)([OH2])([OH2])([OH2])[OH2])Cc5cc(cc(c5OCC(=O)[O-])Cc5cc(cc(c5OCC(=O)[O-])C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])O4)Cc4cc(cc(c4OCC(=O)[O-])Cc1cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3)OCC(=O)[O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O
• Title of publication: New Multicomponent Porous Architecture of Self-Assembled Porphyrins/Calixarenes Driven by Nickel Ions
• Authors of publication: Brancatelli, Giovanna; De Zorzi, Rita; Hickey, Neal; Siega, Patrizia; Zingone, Guglielmo; Geremia, Silvano
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 5111
• a: 52.91 ± 0.002 Å
• b: 52.91 ± 0.002 Å
• c: 48.89 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 136866 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2034
• Residual factor for significantly intense reflections: 0.1445
• Weighted residual factors for significantly intense reflections: 0.3371
• Weighted residual factors for all reflections included in the refinement: 0.3585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.704
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No