Information card for entry 4120007

Structure parameters

• Formula: C138 H114 Au13 Cl Cu2 N6 O3 P6 S6
• Calculated formula: C138 H114 Au13 Cl Cu2 N6 O3 P6 S6
• SMILES: [Au]123456789%10%11[Au]%12%13%14%15%16%17[Au]%18%19%201([Au]1%213%12([Au]3%12%222([Au]2%23%24%25%264[Au]4%2753([Au]356%131%12[Au]169%14%27([Au]9724([Au]24%10%19%24([Au]78%18%21%22%23[Cu]%252([n]2ccccc2S7)([n]2c(S%26)cccc2)[n]2c(S4)cccc2)[Au]%11%15%2019[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%163([n]1c(S5)cccc1)([n]1ccccc1S6)[n]1ccccc1S%17)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].O.O.O
• Title of publication: Ligand-Stabilized Au13Cux (x= 2, 4, 8) Bimetallic Nanoclusters: Ligand Engineering to Control the Exposure of Metal Sites
• Authors of publication: Huayan Yang; Yu Wang; Jing Lei; Lei Shi; Xiaohu Wu; Ville Mäkinen; Shuichao Lin; Zichao Tang; Jian He; Hannu Häkkinen; Lansun Zheng; Nanfeng Zheng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9568 - 9571
• a: 16.113 ± 0.0009 Å
• b: 18.391 ± 0.0008 Å
• c: 24.9731 ± 0.001 Å
• α: 90.86 ± 0.003°
• β: 101.783 ± 0.004°
• γ: 93.627 ± 0.004°
• Cell volume: 7227 ± 0.6 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.0868
• Weighted residual factors for significantly intense reflections: 0.2293
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No