Information card for entry 7210731

Structure parameters

• Formula: C64 H54 Cd2 N8 O18 S
• Calculated formula: C64 H54 Cd2 N8 O18 S
• SMILES: [Cd]12(OC(=O)c3cc(S(=O)(=O)c4cc(c(cc4)C(=O)[O-])C(=O)O[Cd]45([OH2])([n]6cccc7c6c6[n]4cccc6cc7)[n]4cccc6ccc7ccc[n]5c7c46)ccc3C(=O)[O-])([OH2])([n]3c4c5[n]1cccc5ccc4ccc3)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O.O.O.O
• Title of publication: pH modulated assembly in the mixed-ligand system Cd(ii)‒dpstc‒phen: structural diversity and luminescent properties
• Authors of publication: Zhang, Shu-Quan; Jiang, Fei-Long; Wu, Ming-Yan; Chen, Lian; Luo, Jun-Hua; Hong, Mao-Chun
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 3992
• a: 9.885 ± 0.003 Å
• b: 14.331 ± 0.004 Å
• c: 21.418 ± 0.007 Å
• α: 85.964 ± 0.005°
• β: 89.432 ± 0.006°
• γ: 86.079 ± 0.006°
• Cell volume: 3019.5 ± 1.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No