Information card for entry 7207228

Structure parameters

• Formula: C108 H120 N16 Na8 Ni4 O48
• Calculated formula: C108 H90 N16 Na8 Ni4 O48
• SMILES: [Ni]123[N]4c5c([N]2=C2c6c(N1C1=[O][Na](OC1=[N]3c1c(C=4C(=O)[O-])cccc1)([O]=C1[O]3[Na]47([OH]([Na]83([OH2])([OH2][Na]([OH2]8)([OH]CC)([OH2])[OH2])[OH2])CC)OC(=O)C3=[N]8[Ni]9%10N(C%11=[O][Na](OC%11=N9c9ccccc39)([O]=C([O]3[Na]9(OC2=O)(OC2=[N]%11[Ni]%12%13N(C2=[O]9)c2ccccc2C(=[N]%12c2ccccc2[N]%13=C1c1ccccc%111)C(=O)[O-])[OH]([Na]13([OH2])([OH2][Na]([OH2]1)([OH]CC)([OH2])[OH2])[OH2])CC)C1c2ccccc2[N]2[Ni]39[N]=1c1c([N]9=C(c9c(N3C(=[O]7)C=2O4)cccc9)C(=O)[O-])cccc1)([OH2])[OH]CC)c1c(C(=[N]%10c2c8cccc2)C(=O)[O-])cccc1)([OH2])[OH2]CC)cccc6)cccc5.O.O.O.O
• Title of publication: New metalloligands suitable for the construction of polynuclear complexes and coordination polymers with exposed metal sites
• Authors of publication: Li, Xiao-Zeng; Hao, Peng-Peng; Wang, Dan; Zhang, Wen-Qin; Zhu, Li-Na
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 366
• a: 34.433 ± 0.012 Å
• b: 12.141 ± 0.003 Å
• c: 30.332 ± 0.008 Å
• α: 90°
• β: 106.958 ± 0.007°
• γ: 90°
• Cell volume: 12129 ± 6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No