Information card for entry 7032916

Structure parameters

• Formula: C46 H36 N6 Ni6 O2 S15
• Calculated formula: C42 H24 N6 Ni6 S15
• SMILES: [Ni]123456[Ni]789%10%11[Ni]%12%13%14%15([Ni]%16%177([Ni]7%182([Ni]1%12(S%13%167)(S49%14)(Sc1sc2c([n]61)cccc2)[n]1c(S%18)sc2c1cccc2)(S38%17)[n]1c2c(sc1S5)cccc2)(Sc1sc2c([n]%151)cccc2)[n]1c(sc2c1cccc2)S%10)Sc1sc2c([n]%111)cccc2
• 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: 15.384 ± 0.003 Å
• b: 15.673 ± 0.003 Å
• c: 25.018 ± 0.005 Å
• α: 90°
• β: 103.45 ± 0.03°
• γ: 90°
• Cell volume: 5867 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No