Information card for entry 4349475

Structure parameters

• Formula: C58 H124 Fe4 Gd2 N12 O27
• Calculated formula: C58 H124 Fe4 Gd2 N12 O27
• SMILES: [Gd]1234567([OH]8[Gd]9%10%11%12%13([OH]1[Fe]1%14%15([N](CC[O]6%14[Fe]6%14([N](CC[O]56)(CC[O]1%14)CCCC)(N=N#N)[O]=C(C(C)(C)C)O3)(CC[O]%12%15)CCCC)[O]=C(C(C)(C)C)O9)([O]=C(C(C)(C)C)O[Fe]135([N](CC[O]3[Fe]368([N](CC[O]43)(CC[O]%1016)CCCC)[O]=C(C(C)(C)C)O2)(CC[O]%115)CCCC)N=N#N)ON(=[O]%13)=O)ON(=[O]7)=O.C(C)O.C(C)O.C(C)O
• Title of publication: Understanding the magnetism of {Fe2Ln} dimers, step-by-step
• Authors of publication: Baca, S. G.; van Leusen, J.; Speldrich, M.; Kögerler, P.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 1071
• a: 15.278 ± 0.002 Å
• b: 16.228 ± 0.003 Å
• c: 16.672 ± 0.003 Å
• α: 88.375 ± 0.002°
• β: 89.375 ± 0.002°
• γ: 82.96 ± 0.002°
• Cell volume: 4100.6 ± 1.2 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: 0.075
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No