Information card for entry 7022638

Structure parameters

• Formula: C86 H92 B2 Cl4 Fe2 Mn2 N22 O4
• Calculated formula: C86 H92 B2 Cl4 Fe2 Mn2 N22 O4
• SMILES: [BH]12n3[n](c(C)c4CCCc34)[Fe](C#[N][Mn]345Oc6c(C(C)=[N]4CC(C)[N]3=C(C)c3cc(Cl)ccc3O5)cc(cc6)Cl)(C#N)(C#N)([n]3n1c1c(c3C)CCC1)[n]1n2c2c(c1C)CCC2
• Title of publication: Syntheses, structures, and magnetic properties of cyano- and phenoxide-bridged Fe(III)-Mn(III) tetrameric assemblies formed by blocked fac-Fe tricyanide with aliphatic rings.
• Authors of publication: Cho, Kyung Jin; Ryu, Dae Won; Lim, Kwang Soo; Lee, Woo Ram; Lee, Jin Wuk; Koh, Eui Kwan; Hong, Chang Seop
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 16
• Pages of publication: 5796 - 5804
• a: 12.711 ± 0.003 Å
• b: 13.004 ± 0.003 Å
• c: 15.439 ± 0.003 Å
• α: 107.7 ± 0.03°
• β: 101.74 ± 0.03°
• γ: 112.78 ± 0.03°
• Cell volume: 2086.3 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No