Information card for entry 2237205

Structure parameters

• Chemical name: Hexakis{μ~3~-2-[(1,3- dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate
• Formula: C72 H94 Cl4 Cu6 F12 N20 P2 S6
• Calculated formula: C72 H94 Cl4 Cu6 F12 N20 P2 S6
• SMILES: C1(=[N]2c3ccccc3S34[Cu]5672S28c9c([N](=C%10N(C)CCN%10C)[Cu]%10352S23c5c([N](=C%11N(C)CCN%11C)[Cu]%118%103S38c%10c(cccc%10)[N](=C%10N(C)CCN%10C)[Cu]%102%113S23c%11c([N](=C%12N(C)CCN%12C)[Cu]%128%102S26c6c([N](=C8N(C)CCN8C)[Cu]473%122)cccc6)cccc%11)cccc5)cccc9)N(C)CCN1C.[P](F)(F)(F)(F)(F)[F-].ClCCl.C(#N)C.[P](F)(F)(F)(F)(F)[F-].ClCCl.C(#N)C
• Title of publication: The mixed-valent copper thiolate complex hexakis{μ~3~-2-[(1,3-dimethylimidazolidene)amino]benzenethiolato}dicopper(II)tetracopper(I) bis(hexafluoridophosphate) acetonitrile disolvate dichloromethane disolvate
• Authors of publication: Neuba, Adam; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m54 - m55
• a: 13.019 ± 0.002 Å
• b: 13.687 ± 0.003 Å
• c: 13.875 ± 0.003 Å
• α: 108.371 ± 0.004°
• β: 94.768 ± 0.004°
• γ: 102.691 ± 0.004°
• Cell volume: 2257.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes