Information card for entry 7029633

Structure parameters

• Formula: C44 H60 Cl8 Co4 N4 O4 S4
• Calculated formula: C44 H60 Cl8 Co4 N4 O4 S4
• SMILES: c1cccc2CC3(CCSCC3)[OH][Co]34([n]12)([Cl]1[Co]25([n]6ccccc6CC6(CCSCC6)[OH]2)([Cl]3[Co]23([n]6ccccc6CC6(CCSCC6)[OH]2)([Cl]5[Co]21([n]1ccccc1CC1(CCSCC1)[OH]2)([Cl]43)Cl)Cl)Cl)Cl
• 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: 19.2769 ± 0.0008 Å
• b: 19.2769 ± 0.0008 Å
• c: 18.5886 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6907.5 ± 0.5 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: 0.0613
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No