Information card for entry 7032914

Structure parameters

• Formula: C27 H16 N4 Ni4 S10
• Calculated formula: C27 H16 N4 Ni4 S10
• SMILES: [Ni]12345[Ni]6789[Ni]%10%11%12([Ni]1([S]26)([S]4c1c([N]5=C2Sc4c(N2[S]37)cccc4)cccc1)([S]%10[S]8%11)[n]1c2c(sc1S%12)cccc2)Sc1sc2ccccc2[n]91
• 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: 9.5006 ± 0.0019 Å
• b: 16.608 ± 0.003 Å
• c: 20.842 ± 0.004 Å
• α: 90°
• β: 98.14 ± 0.03°
• γ: 90°
• Cell volume: 3255.4 ± 1.1 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: 0.1356
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No