Information card for entry 7043637

Structure parameters

• Formula: C58 H55 B Cl F4 Fe N Ni O3 P4 S2
• Calculated formula: C58 H55 B Cl F4 Fe N Ni O3 P4 S2
• SMILES: [Fe]123([Cl][Ni]45([P](N(CC(=O)OCC)[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)[S]3CCC[S]14)([P](c1ccccc1)(c1ccccc1)C=C[P]2(c1ccccc1)c1ccccc1)C#[O].[B](F)(F)(F)[F-]
• Title of publication: Dithiolato- and halogenido-bridged nickel-iron complexes related to the active site of [NiFe]-H2ases: preparation, structures, and electrocatalytic H2 production
• Authors of publication: Song, Li-Cheng; Han, Xiao-Feng; Chen, Wei; Li, Jia-Peng; Wang, Xu-Yong
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.58 ± 0.003 Å
• b: 22.475 ± 0.005 Å
• c: 25.33 ± 0.005 Å
• α: 102.9 ± 0.03°
• β: 105 ± 0.03°
• γ: 106.05 ± 0.03°
• Cell volume: 6805 ± 4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 11
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No