Information card for entry 7233235

Structure parameters

• Formula: C96 H108 Ni6 S12
• Calculated formula: C96 H108 Ni6 S12
• Title of publication: A Hexagonal Ni6 Cluster Protected by 2-Phenylethanethiol for Catalytic Conversion of Toluene to Benzaldehyde
• Authors of publication: Pembere, Anthony M.; Cui, Chaonan; Anumula, Rajini; Wu, Huiming; An, Pan; Liang, Tongling; Luo, Zhixun
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2019
• a: 11.244 ± 0.003 Å
• b: 12.415 ± 0.003 Å
• c: 32.461 ± 0.009 Å
• α: 90°
• β: 92.071 ± 0.005°
• γ: 90°
• Cell volume: 4528 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0572
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No