Information card for entry 7012437

Structure parameters

• Formula: C39 H42 Fe2 Gd2 N10 O28
• Calculated formula: C39 H42 Fe2 Gd2 N10 O28
• SMILES: [Gd]123456([O]7[Fe]89([N](=Cc%10c7c(ccc%10)[O]1C)CC[N]8=Cc1c([O]29)c(ccc1)[O]3C)O[Fe]123[O]7[Gd]89%10%11%12([O](c%13c7c(ccc%13)C=[N]1CC[N]2=Cc1c([O]38)c(ccc1)[O]9C)C)([O]=N(=O)O%10)(ON(=[O]%11)=O)ON(=[O]%12)=O)(ON(=[O]4)=O)(ON(=[O]5)=O)[O]=N(O6)=O.O=C(C)C
• Title of publication: Coordination of gadolinium(iii) ions with a preformed µ-oxo diiron(iii) complex: structural and magnetic data
• Authors of publication: Costes, Jean-Pierre; Dahan, Françoise; Dumestre, Frédéric; Modesto Clemente-Juan, Juan; Garcia-Tojal, Javier; Tuchagues, Jean-Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 464
• a: 15.346 ± 0.002 Å
• b: 17.3716 ± 0.0016 Å
• c: 19.625 ± 0.002 Å
• α: 90°
• β: 100.589 ± 0.014°
• γ: 90°
• Cell volume: 5142.6 ± 1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0572
• 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: No
• Has Fobs: No