Information card for entry 7119750

Structure parameters

• Formula: C66 H65.5 B F4 Fe N Ni O2.5 P4 S2
• Calculated formula: C66 H65.5 B F4 Fe N Ni O2.5 P4 S2
• Title of publication: Dithiolato-bridged nickel-iron complexes as models for the active site of [NiFe]-hydrogenases.
• Authors of publication: Song, Li-Cheng; Yang, Xi-Yue; Cao, Meng; Gao, Xiu-Yun; Liu, Bei-Bei; Zhu, Liang; Jiang, Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 3818 - 3821
• a: 14.4664 ± 0.0018 Å
• b: 15.2948 ± 0.0017 Å
• c: 15.8846 ± 0.0015 Å
• α: 91.325 ± 0.002°
• β: 102.625 ± 0.002°
• γ: 114.931 ± 0.002°
• Cell volume: 3083.6 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No