Information card for entry 7032915

Structure parameters

• Formula: C52 H32 N8 Ni4 S8
• Calculated formula: C52 H32 N8 Ni4 S8
• SMILES: [Ni]12345[Ni]6789[Ni]%10%11%12([Ni]%131([S]%10c1c(N%13c%10sc%13c([n]4%10)cccc%13)cccc1)([S]3c1c(N5c3sc4c([n]83)cccc4)cccc1)[n]1c(sc3c1cccc3)N%12c1ccccc1[S]7%11)[n]1c3c(sc1N9c1ccccc1[S]26)cccc3
• Title of publication: A series of cobalt and nickel clusters based on thiol-containing ligands accompanied by in situ ligand formation.
• Authors of publication: Han, Song-De; Miao, Xiao-Hong; Liu, Sui-Jun; Bu, Xian-He
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 560 - 567
• a: 13.969 ± 0.003 Å
• b: 25.511 ± 0.005 Å
• c: 15.81 ± 0.007 Å
• α: 90°
• β: 120.22 ± 0.02°
• γ: 90°
• Cell volume: 4868 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1845
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No