Information card for entry 7043635

Structure parameters

• Formula: C28 H27 I2 N Ni O2 P2
• Calculated formula: C28 H27 I2 N Ni O2 P2
• SMILES: I[Ni]1(I)[P](N(CC(=O)OCC)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.8111 ± 0.0017 Å
• b: 21.39 ± 0.004 Å
• c: 15.11 ± 0.003 Å
• α: 90°
• β: 94.933 ± 0.006°
• γ: 90°
• Cell volume: 2837.2 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No