Information card for entry 4329234

Structure parameters

• Formula: C27 H40 Gd N5 Ni O12
• Calculated formula: C27 H40 Gd N5 Ni O12
• SMILES: [Gd]123456([O]7[Ni]89%10([N](Cc%11c7c([O]1C)cc(c%11)C)(C)CC[N]%10(CC[N]8(C)Cc1c(c(cc(c1)C)[O]2C)[O]39)C)[O]=C(O4)C)([O]=N(=O)O6)ON(=[O]5)=O
• Title of publication: Family of Carboxylate- and Nitrate-diphenoxo Triply Bridged Dinuclear NiIILnIII Complexes (Ln = Eu, Gd, Tb, Ho, Er, Y): Synthesis, Experimental and Theoretical Magneto-Structural Studies, and Single-Molecule Magnet Behavior
• Authors of publication: Enrique Colacio; José Ruiz; Antonio J. Mota; María A. Palacios; Eduard Cremades; Eliseo Ruiz; Fraser J. White; Euan K. Brechin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5857 - 5868
• a: 11.42261 ± 0.00015 Å
• b: 14.71446 ± 0.00019 Å
• c: 19.402 ± 0.0003 Å
• α: 92.4072 ± 0.0012°
• β: 98.2605 ± 0.0012°
• γ: 91.0646 ± 0.0011°
• Cell volume: 3223.36 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No