Information card for entry 4111434

Structure parameters

• Formula: C25 H38 F6 N2 Ni2 P2 S3
• Calculated formula: C25 H38 F6 N2 Ni2 P2 S3
• SMILES: [Ni]123[S]4[Ni]5([S]1CC[N]3(CC)CCC[N]2(CC4)CC)SCC[P]5(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: On [Fe4S4]2±(μ2-SR)-MII Bridge Formation in the Synthesis of an A-Cluster Analogue of Carbon Monoxide Dehydrogenase/Acetylcoenzyme A Synthase
• Authors of publication: P. Venkateswara Rao; Sumit Bhaduri; Jianfeng Jiang; Daewon Hong; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 1933 - 1945
• a: 9.888 ± 0.0018 Å
• b: 10.803 ± 0.002 Å
• c: 15.035 ± 0.003 Å
• α: 95.877 ± 0.004°
• β: 96.162 ± 0.004°
• γ: 95.472 ± 0.004°
• Cell volume: 1579.2 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.0724
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No