Information card for entry 7019048

Structure parameters

• Formula: C94.4 H58.4 Cl31.2 Cu6 I6 N24
• Calculated formula: C84 H48 Cu6 I6 N24
• SMILES: I[Cu]12[n]3c4c5c6c7c8c4nc(c4cccc[n]4[Cu]4(I)[n]9c%10c(nc(c%11[n]2cccc%11)c9c2[n]4cccc2)c2[n]4c9c(nc2c2[n]%11c%12c(nc%102)c2[n](cccc2)[Cu]2(I)[n]8c(c(c8cccc[n]8[Cu]%11(I)[n]8c%12cccc8)n7)c7[n]2cccc7)c2[n](cccc2)[Cu]2(I)[n]6c(c(c6cccc[n]6[Cu]4(I)[n]4c9cccc4)n5)c4[n]2cccc4)c3c2[n]1cccc2
• Title of publication: Valence-induced assembly of Cu(I)-Cu(II) ions into different discrete coordination architectures by a disk-shaped polypyridyl ligand.
• Authors of publication: Zhao, Qiang; Liu, Xiu-Ming; Song, Wei-Chao; Bu, Xian-He
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 6683 - 6688
• a: 20.799 ± 0.004 Å
• b: 20.799 ± 0.004 Å
• c: 47.18 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17676 ± 5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No