Information card for entry 7032917

Structure parameters

• Formula: C42 H30 Co4 N13 O4 S6
• Calculated formula: C42 H30 Co4 N13 O4 S6
• SMILES: c12ccccc2[nH]c2[n]1[Co]13[n]4c5ccccc5[nH]c4S[Co]45[O]61[Co](S2)(Sc1[n]4c2ccccc2[nH]1)Sc1[n](c2ccccc2[nH]1)[Co]6([n]1c(S3)[nH]c2ccccc12)Sc1[n]5c2ccccc2[nH]1.N(=O)(=O)[O-]
• 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: 18.737 ± 0.002 Å
• b: 18.737 ± 0.002 Å
• c: 18.737 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6578.1 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No