Information card for entry 7248621

Structure parameters

• Formula: C64 H104 Cu8 I8 S8
• Calculated formula: C64 H104 Cu8 I8 S8
• Title of publication: Polymeric CuX coordination compounds assembled by acetylenic thioether ligands RSCH2C≡CCH2R (R = C6H11, t-Bu): Effect of the RS-group, halide and stoichiometry on the network architecture and the luminescence properties
• Authors of publication: Knorr, Michael; Viau, Lydie; Knauer, Lena; Strohman, Carsten; Rousselin, Yoann; Kubicki, Marek
• Journal of publication: CrystEngComm
• Year of publication: 2024
• a: 11.9606 ± 0.0016 Å
• b: 19.095 ± 0.003 Å
• c: 21.026 ± 0.003 Å
• α: 96.658 ± 0.004°
• β: 105.219 ± 0.004°
• γ: 105.342 ± 0.004°
• Cell volume: 4379 ± 1.1 ų
• Cell temperature: 300 ± 0.1 K
• Ambient diffraction temperature: 300 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα~1~
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No