Information card for entry 4126170

Structure parameters

• Formula: C42 H114 Fe6.4 N6 Si12
• Calculated formula: C42 H114 Fe6.4 N6 Si12
• Title of publication: [Fe4] and [Fe6] Hydride Clusters Supported by Phosphines: Synthesis, Characterization, and Application in N2 Reduction.
• Authors of publication: Araake, Ryoichi; Sakadani, Kazuki; Tada, Mizuki; Sakai, Yoichi; Ohki, Yasuhiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5596 - 5606
• a: 14.5261 ± 0.0014 Å
• b: 14.9231 ± 0.0014 Å
• c: 19.419 ± 0.002 Å
• α: 87.674 ± 0.006°
• β: 84.043 ± 0.006°
• γ: 62.903 ± 0.004°
• Cell volume: 3727.1 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No