Information card for entry 4120276

Structure parameters

• Chemical name: [(P2N2)Mn(CO)(bppm)][BarF]
• Formula: C97 H60 B Cl2 F48 Mn N2 O P4
• Calculated formula: C97 H60 B Cl2 F48 Mn N2 O P4
• Title of publication: Rapid, Reversible Heterolytic Cleavage of Bound H2
• Authors of publication: Elliott B. Hulley; Kevin D. Welch; Aaron M. Appel; Daniel L. DuBois; R. Morris Bullock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11736 - 11739
• a: 12.5879 ± 0.0005 Å
• b: 18.8382 ± 0.0007 Å
• c: 22.7836 ± 0.0009 Å
• α: 106.131 ± 0.002°
• β: 93.897 ± 0.002°
• γ: 92.643 ± 0.002°
• Cell volume: 5166.1 ± 0.4 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0882
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No