Information card for entry 7225829

Structure parameters

• Formula: C72 H78 Dy2 Fe2 N6 O18
• Calculated formula: C72 H78 Dy2 Fe2 N6 O18
• SMILES: C1C[O]2[Dy]345678([N]1(CC[O]5[Fe]159([OH]4[Fe]4%102([O]=C(O6)c2ccc(cc2)C)[OH]1[Dy]126%11([N](CC[O]52)(CC[O]46)Cc2cccc[n]12)([O]=C(O9)c1ccc(cc1)C)([O]=C(O%10)c1ccc(cc1)C)[O]=C(O%11)c1ccc(cc1)C)[O]=C(O7)c1ccc(cc1)C)Cc1cccc[n]31)[O]=C(O8)c1ccc(cc1)C.C(#N)C.C(#N)C
• Title of publication: Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster revealed using bulk susceptibility and (57)Fe Mössbauer studies.
• Authors of publication: Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 21469 - 21480
• a: 28.4714 ± 0.0005 Å
• b: 10.5419 ± 0.0002 Å
• c: 24.4309 ± 0.0005 Å
• α: 90°
• β: 94.949 ± 0.002°
• γ: 90°
• Cell volume: 7305.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No