Information card for entry 4308594

Structure parameters

• Formula: C32 H64 Br2 Cl10 Cu2 N6 Ni3 S6
• Calculated formula: C32 H64 Br2 Cl10 Cu2 N6 Ni3 S6
• SMILES: Br[Cu]12[S]3[Ni]45[S]([Cu]([S]6[Ni]78[S]1CC[N]17CC[N]8(CCC1)CC6)[S]1[Ni]67[S]2CC[N]26CC[N]7(CCC2)CC1)CC[N]15CC[N]4(CC3)CCC1.[Br-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: N2S2Ni Metallodithiolate Complexes as Ligands: Structural and Aqueous Solution Quantitative Studies of the Ability of Metal Ions to Form M-S-Ni Bridges to Mercapto Groups Coordinated to Nickel(II). Implications for Acetyl Coenzyme A Synthase
• Authors of publication: Melissa L. Golden; Curtis M. Whaley; Marilyn V. Rampersad; Joseph H. Reibenspies; Robert D. Hancock; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 875 - 883
• a: 15.0126 ± 0.001 Å
• b: 15.1206 ± 0.0011 Å
• c: 25.0679 ± 0.0017 Å
• α: 90°
• β: 102.971 ± 0.004°
• γ: 90°
• Cell volume: 5545.2 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No