Information card for entry 7032918

Structure parameters

• Formula: C30 H28 N8 Ni2 O2 S4
• Calculated formula: C30 H28 N8 Ni2 O2 S4
• SMILES: [Ni]1234[Ni](Sc5[nH]c6ccccc6[n]35)(Sc3[n]4c4ccccc4[nH]3)(Sc3[n]1c1ccccc1[nH]3)Sc1[n]2c2c([nH]1)cccc2.OC.OC
• 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: 10.426 ± 0.002 Å
• b: 18.052 ± 0.004 Å
• c: 19.622 ± 0.006 Å
• α: 90°
• β: 118.48 ± 0.02°
• γ: 90°
• Cell volume: 3246.1 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No