Information card for entry 4328594

Structure parameters

• Formula: C42 H40 Co Cr2 N6 O22
• Calculated formula: C42 H36 Co Cr2 N6 O22
• SMILES: [Co]12([n]3c4c5[n]1c(ccc5ccc4ccc3C)C)([O]=C1C(O2)=[O][Cr]23([n]4c(c5[n]2cccc5)cccc4)(O1)OC(=O)C(=O)O3)([OH2])[OH2].[Cr]123([n]4c(c5[n]1cccc5)cccc4)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.O.O.O.O
• Title of publication: Theoretical Insights into the Ferromagnetic Coupling in Oxalato-Bridged Chromium(III)-Cobalt(II) and Chromium(III)-Manganese(II) Dinuclear Complexes with Aromatic Diimine Ligands
• Authors of publication: Julia Vallejo; Isabel Castro; Mariadel Déniz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Rafael Ruiz-García; Joan Cano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3289 - 3301
• a: 10.18 ± 0.004 Å
• b: 14.653 ± 0.005 Å
• c: 16.585 ± 0.013 Å
• α: 72.9 ± 0.012°
• β: 83.494 ± 0.012°
• γ: 87.647 ± 0.006°
• Cell volume: 2349 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0952
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No