Information card for entry 4111432

Structure parameters

• Formula: C29 H39 Cl F6 N2 Ni P2 Pd S2
• Calculated formula: C29 H39 Cl F6 N2 Ni P2 Pd S2
• SMILES: [Pd]1([S]2[Ni]34[S]1CC[N]3(CC)CCC[N]4(CC)CC2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.[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: 8.537 ± 0.003 Å
• b: 14.338 ± 0.005 Å
• c: 15.089 ± 0.005 Å
• α: 98.508 ± 0.009°
• β: 101.711 ± 0.009°
• γ: 106.176 ± 0.007°
• Cell volume: 1695.3 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No