Information card for entry 1544986

Structure parameters

• Formula: C36 H34 Cl4 Cu4 I4 N6 S4
• Calculated formula: C36 H34 Cl4 Cu4 I4 N6 S4
• SMILES: [I]1[Cu]2345[I]6[Cu]783([I][Cu]367[S](c6[n]5cccc6)Cc5[n]3c(ccc5)CSc3ncccc3)[I]2[Cu]214[S](c1[n]8cccc1)Cc1[n]2c(ccc1)CSc1ncccc1.ClCCl.ClCCl
• Title of publication: Anion exchange coupled with the reduction and dimerisation of a copper(ii) nitrate complex of tripyridyl dithioether via a single-crystal-to-single-crystal transformation
• Authors of publication: Lee, Hyeong-Hwan; Park, In-Hyeok; Kim, Seulgi; Lee, Eunji; Ju, Huiyeong; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2592
• a: 25.9718 ± 0.0006 Å
• b: 10.2757 ± 0.0002 Å
• c: 17.5936 ± 0.0004 Å
• α: 90°
• β: 90.94 ± 0.001°
• γ: 90°
• Cell volume: 4694.72 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No