Information card for entry 7210667

Structure parameters

• Chemical name: mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl) dicopper(II) perchlorate
• Formula: C26 H30 Cl2 Cu2 N4 O12
• Calculated formula: C26 H30 Cl2 Cu2 N4 O12
• SMILES: [Cu]12([OH][Cu]3([O]=C(O1)C)[n]1ccc(cc1c1[n]3ccc(c1)C)C)([OH2])[n]1ccc(cc1c1[n]2ccc(c1)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.
• Authors of publication: Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1966 - 1975
• a: 8.4364 ± 0.0005 Å
• b: 11.008 ± 0.0007 Å
• c: 17.0555 ± 0.001 Å
• α: 94.232 ± 0.001°
• β: 92.777 ± 0.001°
• γ: 95.28 ± 0.001°
• Cell volume: 1570.45 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No