Information card for entry 7059793

Structure parameters

• Formula: C14.5 H29 Cl3 N2 Ni O2 S2
• Calculated formula: C14.5 H29 Cl3 N2 Ni O2 S2
• Title of publication: Two heterodinuclear NiFe-based sulfenate complexes mimicking an S-oxygenated intermediate of an O2-tolerant [NiFe]-H2ase: synthesis, structures, and reactivity
• Authors of publication: Song, Li-Cheng; Chen, Wei; Feng, Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 14015 - 14023
• a: 12.423 ± 0.003 Å
• b: 12.854 ± 0.003 Å
• c: 14.255 ± 0.003 Å
• α: 83.97 ± 0.03°
• β: 89.15 ± 0.03°
• γ: 74.77 ± 0.03°
• Cell volume: 2184 ± 0.9 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No