Information card for entry 7044509

Structure parameters

• Common name: Cu3CS2H
• Chemical name: Cu3CS2H
• Formula: C76.94 H71.88 B Cl4 Cu3 F4.05 N4 P6 S2
• Calculated formula: C76.937 H71.942 B Cl4 Cu3 F4.05 N4 P6 S2
• Title of publication: Cluster transformation of [Cu3(μ3-H)(μ3-BH4)((PPh2)2NH)3](BF4) to [Cu3(μ3-H)(μ2,μ1-S2CH)((PPh2)2NH)3](BF4) via reaction with CS2. X-ray structural characterisation and reactivity of cationic clusters explored by multistage mass spectrometry and computational studies
• Authors of publication: Ma, Howard Z.; Li, Jiaye; Canty, Allan J.; O'Hair, Richard A. J.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.5606 ± 0.0005 Å
• b: 15.3131 ± 0.0005 Å
• c: 18.0023 ± 0.0008 Å
• α: 79.962 ± 0.003°
• β: 84.904 ± 0.003°
• γ: 84.146 ± 0.003°
• Cell volume: 3921.5 ± 0.3 ų
• Cell temperature: 130.01 ± 0.1 K
• Ambient diffraction temperature: 130.01 ± 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: 0.0676
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No