Information card for entry 7037859

Structure parameters

• Formula: C72 H66 F24 N18 Ni8 P4 S12
• Calculated formula: C72 H66 F24 N18 Ni8 P4 S12
• SMILES: c12cccc[n]1[Ni]1345S62[Ni]278([n]9c([S]47)cccc9)[S]4c7[n](cccc7)[Ni]79%104[n]4c(S%11%10[Ni]%10%12%13([n]%14c(cccc%14)[S]7%10)[n]7c(cccc7)S7%12[Ni]%10%12%14([n]%15c([S]%13%10)cccc%15)[n]%10c(S%12([Ni]%12%13([n]%15c([S]%14%12)cccc%15)([n]%12c(S5%13[Ni]7([N]#CC)([N]#CC)([N]#CC)S89c5[n]2cccc5)cccc%12)[S]3c2cccc[n]12)[Ni]6%11([N]#CC)([N]#CC)[N]#CC)cccc%10)cccc4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Competing ferro- and antiferromagnetic interactions in a hexagonal bipyramidal nickel thiolate cluster.
• Authors of publication: Hamaguchi, Tomohiko; Doud, Michael D.; Hilgar, Jeremy; Rinehart, Jeffrey D.; Kubiak, Clifford P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2374 - 2377
• a: 13.9583 ± 0.0003 Å
• b: 22.5215 ± 0.0005 Å
• c: 15.3686 ± 0.0004 Å
• α: 90°
• β: 92.3771 ± 0.0013°
• γ: 90°
• Cell volume: 4827.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No