Information card for entry 7706835

Structure parameters

• Formula: C36 H85 Cu7 O12 P6 S12
• Calculated formula: C36 H85 Cu7 O12 P6 S12
• Title of publication: Intercluster exchanges leading to hydride-centered bimetallic clusters: a multi-NMR, X-ray crystallographic, and DFT study.
• Authors of publication: Zhong, Yu-Jie; Liao, Jian-Hong; Chiu, Tzu-Hao; Wu, Ying-Yann; Kahlal, Samia; McGlinchey, Michael J.; Saillard, Jean-Yves; Liu, C. W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4727 - 4734
• a: 42.5764 ± 0.0012 Å
• b: 42.5764 ± 0.0012 Å
• c: 13.1174 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20592.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No