Information card for entry 7710498

Structure parameters

• Chemical name: bis[tris(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')(methanol)dicopper(II)][bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')bis(mu-2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O':kO'')dicopper(II)]bis[bis(2-hydroxy-6-methyl-1H-pyridine-3-carboxylato-k2O,O')(methanol)copper(II)]hexadecahydrate}
• Formula: C116 H176 Cu8 N16 O84
• Calculated formula: C116 H176 Cu8 N16 O84
• SMILES: [Cu]12(OC(=O)c3c([nH]c(cc3)C)=[O]1)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.[Cu]123(OC(=[O][Cu]45(OC(=[O]3)c3c([nH]c(cc3)C)=[O]4)OC(=O)c3c([nH]c(cc3)C)=[O]5)c3c([nH]c(cc3)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]2.[Cu]12([O]=c3[nH]c(ccc3C(=[O]1)O[Cu]13(OC(=O)c4c([nH]c(cc4)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]3)C)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cu]12(OC(=O)c3c([nH]c(cc3)C)=[O]1)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.[Cu]12([O]=c3[nH]c(ccc3C(=[O]1)O[Cu]13(OC(=O)c4c([nH]c(cc4)C)=[O]1)OC(=O)c1c([nH]c(cc1)C)=[O]3)C)(OC(=O)c1c([nH]c(cc1)C)=[O]2)[OH]C.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Combined experimental and theoretical investigation on the magnetic properties derived from the coordination of 6-methyl-2-oxonicotinate to 3d-metal ions
• Authors of publication: Razquin-Bobillo, Laura; Pajuelo-Corral, Oier; Artetxe, Beñat; Zabala-Lekuona, Andoni; Choquesillo-Lazarte, Duane; Rodríguez-Diéguez, Antonio; San Sebastian, Eider; Cepeda, Javier
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 20.4921 ± 0.0014 Å
• b: 9.4963 ± 0.0008 Å
• c: 37.786 ± 0.002 Å
• α: 90°
• β: 92.627 ± 0.002°
• γ: 90°
• Cell volume: 7345.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1056
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No