Information card for entry 7710492

Structure parameters

• Formula: C82 H80 Cl20 Fe K2 N14 O12
• Calculated formula: C82 H80 Cl20 Fe K2 N14 O12
• Title of publication: Trinuclear coordination assemblies of low-spin dicyano manganese(ii) (S = 1/2) and iron(ii) (S = 0) phthalocyanines with manganese(ii) acetylacetonate, tris(cyclopentadienyl)gadolinium(iii) and neodymium(iii)
• Authors of publication: Romanenko, Nikita R.; Kuzmin, Alexey V.; Mikhailenko, Maxim V.; Faraonov, Maxim A.; Khasanov, Salavat S.; Yudanova, Evgeniya I.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 13.1832 ± 0.0001 Å
• b: 19.504 ± 0.0002 Å
• c: 19.3262 ± 0.0002 Å
• α: 90°
• β: 102.044 ± 0.001°
• γ: 90°
• Cell volume: 4859.87 ± 0.08 ų
• Cell temperature: 111 ± 8 K
• Ambient diffraction temperature: 111 ± 8 K
• Number of distinct elements: 7
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No