Information card for entry 4111437

Structure parameters

• Formula: C44 H42 Cl2 N2 Ni O2 P2 Pt S2
• Calculated formula: C44 H42 Cl2 N2 Ni O2 P2 Pt S2
• SMILES: [Pt]1([S]2[Ni]34[S]1CCC(=O)N3CC(=O)N4CC2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• 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: 11.4615 ± 0.0019 Å
• b: 14.999 ± 0.003 Å
• c: 24.035 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4131.9 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No