Information card for entry 4313569

Structure parameters

• Formula: C29.5 H60 Cl4 Cu4 N4 Ni2 O1.5 S4
• Calculated formula: C29.5 H60 Cl4 Cu4 N4 Ni2 O1.5 S4
• SMILES: [Cu]1(Cl)S23[Cu](Cl)S45[Cu](Cl)S6([Cu](Cl)S71[Ni]14[N]4(CCC[N]1(CCC4)CC5(C)C)CC7(C)C)[Ni]12[N]2(CCC[N]1(CCC2)CC6(C)C)CC3(C)C.CO.CO
• Title of publication: Adamantane-like Cluster Complexes of Mixed-Valent Copper-Copper and Nickel-Copper Thiolates
• Authors of publication: Matthew L. Miller; Said A. Ibrahim; Melissa L. Golden; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2999 - 3007
• a: 11.427 ± 0.002 Å
• b: 19.027 ± 0.004 Å
• c: 21.759 ± 0.004 Å
• α: 90°
• β: 98.842 ± 0.004°
• γ: 90°
• Cell volume: 4674.7 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No