Information card for entry 4004000

Structure parameters

• Formula: I2 Re6 S4 Se4
• Calculated formula: I2 Re6 S4 Se4
• Title of publication: Photoluminescent Re6Q8I2 (Q = S, Se) Semiconducting Cluster Compounds
• Authors of publication: Laing, Craig C.; Shen, Jiahong; Chica, Daniel G.; Cuthriell, Shelby A.; Schaller, Richard D.; Wolverton, Chris; Kanatzidis, Mercouri G.
• Journal of publication: Chemistry of Materials
• Year of publication: 2021
• a: 6.4555 ± 0.0013 Å
• b: 11.848 ± 0.002 Å
• c: 10.308 ± 0.002 Å
• α: 90°
• β: 99.2 ± 0.03°
• γ: 90°
• Cell volume: 778.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No