Information card for entry 7720090

Structure parameters

• Formula: C27 H31 Cl2 Fe N7 S2
• Calculated formula: C27 H31 Cl2 Fe N7 S2
• Title of publication: The single-crystal to single-crystal transformation in pentagonal bipyramidal Fe(II) complex with N 3 S 2 chelating ligand: switching on single-ion magnet properties via axial ligand substitution †
• Authors of publication: Zorina, Leokadiya; Simonov, Sergey Vladimirovich; Sasnovskaya, Valentina D.; Blagov, Maxim Andreevich; Korchagin, Denis V.; Zhidkov, Michael V.; Dmitriev, Alexey I.; Khramov, Evgeny; Yagubskii, Eduard Borisovich
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 14.919 ± 0.004 Å
• b: 13.594 ± 0.004 Å
• c: 14.602 ± 0.003 Å
• α: 90°
• β: 94.09 ± 0.02°
• γ: 90°
• Cell volume: 2953.9 ± 1.3 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.3148
• Residual factor for significantly intense reflections: 0.2011
• Weighted residual factors for significantly intense reflections: 0.4073
• Weighted residual factors for all reflections included in the refinement: 0.5202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No