Information card for entry 7118123

Structure parameters

• Formula: C76 H76 Cl12 Dy4 N28 O16
• Calculated formula: C76 H76 Cl12 Dy4 N28 O16
• SMILES: c1[n]2c(C=[N]3[N]=C4c5cccc(n5)C5=[N][N]6=Cc7[n](cccc7)[Dy]786([n]6ccccc6C=[N]7[N]=C(c6cccc(n6)C6=[N][N]7=Cc9[n](cccc9)[Dy]9%107([n]7ccccc7C=[N]9[N]=C(c7cccc(n7)C7=[N][N]9=Cc%11[n](cccc%11)[Dy]%11%129([n]9ccccc9C=[N]%11[N]=C(c9cccc(C%11=[N][N]%13=Cc%14[n](cccc%14)[Dy]23%13(O4)(O%11)([OH2])([OH2])Cl)n9)O%12)(O7)([OH2])([OH2])Cl)O%10)(O6)([OH2])([OH2])Cl)O8)(O5)([OH2])([OH2])Cl)ccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Constructing supramolecular grids: from 4f square to 3d-4f grid
• Authors of publication: Jianfeng Wu; Lang Zhao; Mei Guo; Jinkui Tang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 17317
• a: 21.9388 ± 0.0014 Å
• b: 21.9388 ± 0.0014 Å
• c: 16.335 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7862.2 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1544
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2662
• Weighted residual factors for all reflections included in the refinement: 0.3436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No