Information card for entry 7710493

Structure parameters

• Formula: C74.3 H90.9 Cl1.4 Fe K2 N14 O12
• Calculated formula: C70 H88 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: 12.7789 ± 0.0006 Å
• b: 13.5071 ± 0.0008 Å
• c: 13.6608 ± 0.0008 Å
• α: 111.912 ± 0.006°
• β: 111.362 ± 0.005°
• γ: 94.97 ± 0.004°
• Cell volume: 1968.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2852
• Residual factor for significantly intense reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.3343
• Weighted residual factors for all reflections included in the refinement: 0.4374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No