Information card for entry 7026913

Structure parameters

• Formula: C74 H58 Cl4 Mn2 N14 O12
• Calculated formula: C74 H58 Cl4 Mn2 N14 O12
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Mn]124([n]3cccc4c3c3c(cc4)ccc[n]13)[O]=C(c1c(cccc1)Cl)O[Mn]13([n]4cccc5ccc6ccc[n]1c6c45)([n]1cccc4ccc5ccc[n]3c5c14)[O]=C(c1c(cccc1)Cl)O2.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-].N#CC.C(#N)C.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: A μ(1,1)- or μ(1,3)-carboxylate bridge makes the difference in the magnetic properties of dinuclear Mn(II) compounds.
• Authors of publication: Gómez, Verónica; Corbella, Montserrat; Font-Bardia, Mercé; Calvet, Teresa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11664 - 11674
• a: 12.623 ± 0.0006 Å
• b: 13.0026 ± 0.0003 Å
• c: 13.32 ± 0.0003 Å
• α: 116.689 ± 0.001°
• β: 106.457 ± 0.002°
• γ: 94.124 ± 0.002°
• Cell volume: 1821.98 ± 0.11 ų
• Cell temperature: 100 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No