Information card for entry 4311562

Structure parameters

• Chemical name: Deca(μ-aquo)sodiumpentapotassium-bis-[{2,6-bis(N,N-bis-(carboxymethyl) aminomethyl)-4-methylphenoxy}(μ-carbonato)dicopper(II)] tetrahydrate
• Formula: C36 H62 Cu4 K5 N4 Na O38
• Calculated formula: C36 H53.4 Cu4 K5 N4 Na O38
• SMILES: c12c3cc(C)cc1C[N]14CC(=O)O[Cu]54(OC(=O)C1)[O]2[Cu]12(OC(=O)O5)[N](C3)(CC(=O)O1)CC(=O)O2.[K+].[Na+].[K+].O.O.O.O.[K+].O.O=C1O[Cu]234OC(=O)C[N]3(CC(=O)O2)Cc2c3c(cc(C)c2)C[N]25[Cu](O1)([O]43)(OC(=O)C5)OC(=O)C2.[K+].O.O.O.O.O.O.O.O.O.[K+]
• Title of publication: Intra and Intermolecular Magnetic Interactions in a Series of Dinuclear Cu(II)/hxta Complexes {H5hxta =N,N'-(2-hydroxy-1,3-xylylene)-bis-(N-carboxymethylglycine)}: Correlation of Magnetic Properties with Geometry
• Authors of publication: Steve Laborda; Rodolphe Clérac; Christopher E. Anson; Annie K. Powell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5931 - 5943
• a: 16.9553 ± 0.0018 Å
• b: 7.8694 ± 0.0008 Å
• c: 22.512 ± 0.002 Å
• α: 90°
• β: 106.335 ± 0.002°
• γ: 90°
• Cell volume: 2882.5 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2124
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No