Information card for entry 7713469

Structure parameters

• Formula: C96 H122 Cl4 Co3 I6 K3 N18 O18
• Calculated formula: C96 H122 Cl4 Co3 I6 K3 N18 O18
• Title of publication: Magnetic behavior and ground spin states for coordination {L.[M(II)(Hal)2]3}(3-) assemblies (Hal = Cl or I) of radical trianion hexacyanohexaazatriphenylenes (L) with three coordinated high-spin Fe(II) (S = 2) or Co(II) (S = 3/2) centers
• Authors of publication: Mikhailenko, Maxim V.; Ivanov, Vladislav V.; Shestakov, Alexander F.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 14.4244 ± 0.0004 Å
• b: 38.0773 ± 0.001 Å
• c: 22.19 ± 0.001 Å
• α: 90°
• β: 90.747 ± 0.003°
• γ: 90°
• Cell volume: 12186.6 ± 0.7 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• 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: 0.152
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2269
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No