Information card for entry 7001382

Structure parameters

• Formula: C33 H77 Cu12 N11 Na4 O11 S8
• Calculated formula: C33 H77 Cu12 N11 Na4 O11 S8
• SMILES: [Cu]1[S]([Cu][S]([Cu]2)[Cu][S]3[Cu]4)[Cu][S]4[Cu][S]([Cu]4)[Cu][S]1[Cu][S]2[Cu][S]4[Cu]3.[Na]1234[O]5(=CN(C)C)[Na]([O]1=CN(C)C)([O]14([Na]45([O]2(=CN(C)C)[Na]1([O]3=CN(C)C)([O]4=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)[O]=CN(C)C)=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• Title of publication: A [Cu16S10]4− cluster containing μ3- and μ4-sulfido ligands
• Authors of publication: Yang, Lei; Wang, Zhaodong; Powell, Douglas R.; Houser, Robert P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4439 - 4441
• a: 16.464 ± 0.004 Å
• b: 18.991 ± 0.005 Å
• c: 22.198 ± 0.006 Å
• α: 97.249 ± 0.007°
• β: 101.124 ± 0.007°
• γ: 92.058 ± 0.008°
• Cell volume: 6743 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No