Information card for entry 4312870

Structure parameters

• Formula: C28 H66 B2 F8 N2 Ni P4
• Calculated formula: C28 H66 B2 F8 N2 Ni P4
• Title of publication: [Ni(Et~2~PCH~2~NMeCH~2~PEt~2~)~2~]^2+^ as a Functional Model for Hydrogenases
• Authors of publication: Calvin J. Curtis; Alex Miedaner; Rebecca Ciancanelli; William W. Ellis; Bruce C. Noll; M. Rakowski DuBois; Daniel L. DuBois
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 216 - 227
• a: 21.4158 ± 0.0012 Å
• b: 9.6615 ± 0.0005 Å
• c: 18.8663 ± 0.001 Å
• α: 90°
• β: 99.834 ± 0.001°
• γ: 90°
• Cell volume: 3846.2 ± 0.4 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No