Information card for entry 7704438

Structure parameters

• Formula: C112 H112 Cl4 Fe2 K2 N4 O20 S8
• Calculated formula: C112 H112 Cl4 Fe2 K2 N4 O20 S8
• Title of publication: Strong magnetic coupling of spins in Fe(ii) dimers with differently charged thioindigo ligands.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Batov, Mikhail S.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7692 - 7696
• a: 14.2994 ± 0.0006 Å
• b: 18.5793 ± 0.0006 Å
• c: 23.5935 ± 0.0007 Å
• α: 68.714 ± 0.003°
• β: 78.174 ± 0.003°
• γ: 73.182 ± 0.003°
• Cell volume: 5555.5 ± 0.4 ų
• Cell temperature: 120 ± 0.14 K
• Ambient diffraction temperature: 120 ± 0.14 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: 0.1525
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No