Information card for entry 4316958

Structure parameters

• Formula: C48 H52 Cl2 N22 Ni4 O16
• Calculated formula: C46 H44 Cl2 N22 Ni4 O14
• SMILES: [Ni]1234([n]5ccccc5c5[n]1c(ccc5)C(N)=[N]2[O]1[Ni]256([n]7ccccc7c7[n]2c(ccc7)C(N)=[N]5[O]3[Ni]235([O]4[N]4[Ni]71([n]1ccccc1c1[n]7c(ccc1)C=4N)([O]6[N]5=C(c1[n]3c(c3[n]2cccc3)ccc1)N)[OH]C)N=N#N)N=N#N)[OH]C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Antiferromagnetic versus Ferromagnetic Exchange Interactions in Bis(μ-Ooximate)dinickel(II) Units for a Series of Closely Related Cube Shaped Carboxamideoximate-Bridged Ni4 Complexes. A Combined Experimental and Theoretical Magneto-Structural Study
• Authors of publication: M. A. Palacios; Antonio J. Mota; Jesús E. Perea-Buceta; Fraser J. White; Euan K. Brechin; Enrique Colacio
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10156 - 10165
• a: 13.9395 ± 0.0002 Å
• b: 24.2919 ± 0.0003 Å
• c: 33.8474 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11461.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No