Information card for entry 7056940

Structure parameters

• Formula: C26 H31 Cl Mn Ni O12
• Calculated formula: C26 H31 Cl Mn Ni O12
• SMILES: [O]1(C)c2cccc3c2[O]2[Ni]4([O]=C3)([O]=Cc3c5[O]4[Mn]412(Oc1c(OC)cccc1C=[O]4)([O](c5ccc3)C)Cl)([OH]C)[OH2].OC
• Title of publication: Reactions of a series of ZnL, CuL and NiL Schiff base and non-Schiff base complexes with MCl2 salts (M = Cu, Ni, Mn): syntheses, structures, magnetic properties and DFT calculations
• Authors of publication: Costes, Jean-Pierre; Duhayon, Carine; Vendier, Laure; Mota, Antonio J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 3683
• a: 11.6765 ± 0.0003 Å
• b: 17.0328 ± 0.0004 Å
• c: 14.5948 ± 0.0004 Å
• α: 90°
• β: 99.753 ± 0.002°
• γ: 90°
• Cell volume: 2860.71 ± 0.13 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for all reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections included in the refinement: 0.0299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No