Information card for entry 7103909

Structure parameters

• Chemical name: [(dppe)Ni('S,S')Ni(L)](PF6)2
• Formula: C39 H50 Cl6 F12 N2 Ni2 P4 S2
• Calculated formula: C39 H50 Cl6 F12 N2 Ni2 P4 S2
• Title of publication: Structure and electronic properties of an asymmetric thiolate-bridged binuclear complex: a model for the active site of acetyl CoA synthase
• Authors of publication: Wang, Qiang; Blake, Alexander J.; Davies, E. Stephen; McInnes, Eric J. L.; Wilson, Claire; Schröder, Martin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 3012 - 3013
• a: 9.1028 ± 0.001 Å
• b: 17.066 ± 0.002 Å
• c: 16.602 ± 0.002 Å
• α: 90°
• β: 92.344 ± 0.002°
• γ: 90°
• Cell volume: 2576.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No