Information card for entry 7055676

Structure parameters

• Formula: C42 H18 Ca Cl2 N6 O24 Pb6
• Calculated formula: C42 H18 Ca Cl2 N6 O24 Pb6
• SMILES: C(=O)([O-])c1cccc(C(=O)[O-])n1.[Pb+2].[Ca+2].[O-]C(=O)c1cccc(C(=O)[O-])n1.[Pb+2].[O-]C(=O)c1cccc(C(=O)[O-])n1.[Pb+2].[Cl-].C(=O)([O-])c1cccc(n1)C(=O)[O-].[Pb+2].C(=O)([O-])c1cccc(n1)C(=O)[O-].[Pb+2].C(=O)([O-])c1cccc(n1)C(=O)[O-].[Pb+2].[Cl-]
• Title of publication: Construction of metal‒organic coordination networks with various metal-linker secondary building units: structures and properties
• Authors of publication: Huang, Yong-Qing; Wan, Yi; Chen, Huai-Ying; Wang, Yang; Zhao, Yue; Xiao, Xin-Feng
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 9
• Pages of publication: 7587
• a: 12.9099 ± 0.0017 Å
• b: 12.9099 ± 0.0017 Å
• c: 25.375 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3662.5 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No