Information card for entry 4317488

Structure parameters

• Formula: C44 H20 F28 Fe2 N6 Ni O12
• Calculated formula: C44 H20 F24 Fe2 N6 Ni O12
• SMILES: [Fe]123(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O1)C(F)(F)F)[O]=C1c3cccc[n]3[Ni]345(N6C(c7[n]3cccc7)=[O][Fe]37([O]=C6c6[n]5cccc6)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)OC(=CC(=[O]7)C(F)(F)F)C(F)(F)F)N1C(=[O]2)c1[n]4cccc1
• Title of publication: Syntheses, Structures, and Properties of Trinuclear Complexes [M(bpca)2{M'(hfac)2}2], Constructed with the Complexed Bridging Ligand [M(bpca)2] [M, M' = Ni(II), Mn(II); Cu(II), Mn(II); Fe(II), Mn(II); Ni(II), Fe(II); and Fe(II), Fe(II); Hbpca = Bis(2-pyridylcarbonyl)amine, Hhfac = Hexafluoroacetylacetone]
• Authors of publication: Asako Kamiyama; Tomoko Noguchi; Takashi Kajiwara; Tasuku Ito
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 507 - 512
• a: 16.5975 ± 0.0008 Å
• b: 16.5975 ± 0.0008 Å
• c: 18.8733 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5199.2 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No