Information card for entry 1574281

Structure parameters

• Common name: [IrAu12(bbpe)6](PF6)3 DCM-MeOH/Ether Octahedron
• Formula: C168 H144 Au12 Cl24 F12 Ir P14
• Calculated formula: C168 H144 Au12 Cl24 F12 Ir P14
• Title of publication: A nearly perfect icosahedral Ir@Au12 superatom with superior photoluminescence obtained by ligand engineering
• Authors of publication: Mutoh, Katsuya; Yahagi, Teppei; Takano, Shinjiro; Kawakita, Sonomi; Iwasa, Takeshi; Taketsugu, Tetsuya; Tsukuda, Tatsuya; Nakashima, Takuya
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 8240 - 8246
• a: 18.8392 ± 0.0003 Å
• b: 18.8392 ± 0.0003 Å
• c: 46.1573 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 14187.2 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No