Information card for entry 7025321

Structure parameters

• Formula: C30 H32 Fe Mn N10 O8
• Calculated formula: C30 H26 Fe Mn N10 O8
• SMILES: [Fe]1([n]2c(nccc2)c2[n]1cccn2)(C#[N][Mn]123([N](CC[N]1=Cc1c(O3)c(OC)ccc1)=Cc1c(O2)c(OC)ccc1)[OH2])(C#N)(C#N)C#N.O.O.O
• Title of publication: Magnetic coupling in discrete cyano-bridged Mn(III)-Fe(III) motifs: synthesis, crystal structure, magnetic properties and theoretical study.
• Authors of publication: Visinescu, Diana; Toma, Luminita Marilena; Cano, Joan; Fabelo, Oscar; Ruiz-Pérez, Catalina; Labrador, Ana; Lloret, Francesc; Julve, Miguel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 5028 - 5038
• a: 11.66 ± 0.002 Å
• b: 11.75 ± 0.002 Å
• c: 14.38 ± 0.003 Å
• α: 100.55 ± 0.03°
• β: 108.47 ± 0.03°
• γ: 109.63 ± 0.03°
• Cell volume: 1665.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No