Information card for entry 7033514

Structure parameters

• Formula: C67 H61 B Cl3 Ni P3 S2
• Calculated formula: C66.996 H60.996 B Cl2.988 Ni P3 S2
• Title of publication: Mechanisms and rates of proton transfer to coordinated carboxydithioates: studies on [Ni(S2CR){PhP(CH2CH2PPh2)2}](+) (R = Me, Et, Bu(n) or Ph).
• Authors of publication: Alwaaly, Ahmed; Clegg, William; Henderson, Richard A.; Probert, Michael R.; Waddell, Paul G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 7
• Pages of publication: 3307 - 3317
• a: 13.9329 ± 0.0003 Å
• b: 14.4258 ± 0.0003 Å
• c: 15.6129 ± 0.0003 Å
• α: 93.532 ± 0.0017°
• β: 106.712 ± 0.0017°
• γ: 98.158 ± 0.0017°
• Cell volume: 2957.72 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No