Information card for entry 7029634

Structure parameters

• Formula: C44 H60 Cl8 N4 Ni4 O4 S4
• Calculated formula: C44 H60 Cl8 N4 Ni4 O4 S4
• SMILES: C12(Cc3cccc[n]3[Ni]34([OH]1)([Cl]1[Ni]56([n]7c(CC8(CCSCC8)[OH]5)cccc7)([Cl]5[Ni]7([n]8c(CC9(CCSCC9)[OH]7)cccc8)(Cl)([Cl]36)[Cl]4[Ni]315([n]1c(CC4(CCSCC4)[OH]3)cccc1)Cl)Cl)Cl)CCSCC2
• Title of publication: A comparative synthetic, magnetic and theoretical study of functional M4Cl4 cubane-type Co(ii) and Ni(ii) complexes.
• Authors of publication: Ghisolfi, Alessio; Monakhov, Kirill Yu; Pattacini, Roberto; Braunstein, Pierre; López, Xavier; de Graaf, Coen; Speldrich, Manfred; van Leusen, Jan; Schilder, Helmut; Kögerler, Paul
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 7847 - 7859
• a: 19.091 ± 0.001 Å
• b: 19.091 ± 0.001 Å
• c: 18.729 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6826.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No