Information card for entry 7231866

Structure parameters

• Common name: (PPh4)4 (Re6S8(CN)6) (CH3CN)2
• Formula: C106 H86 N8 P4 Re6 S8
• Calculated formula: C106 H86 N8 P4 Re6 S8
• Title of publication: Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.
• Authors of publication: Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 48
• Pages of publication: 30297 - 30303
• a: 12.5444 ± 0.0015 Å
• b: 13.067 ± 0.0014 Å
• c: 16.8159 ± 0.0019 Å
• α: 109.48 ± 0.013°
• β: 95.962 ± 0.014°
• γ: 101.912 ± 0.014°
• Cell volume: 2497.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No