Information card for entry 1565170

Structure parameters

• Formula: C32 H84 F2 Mg5 N4 O46
• Calculated formula: C32 H84 F2 Mg5 N4 O46
• SMILES: C(=O)(C[N]12CC(=O)O[Mg]23([O]2c4c(C1)cc(cc4C[N]14CC(=O)O[Mg]24(OC(=O)C1)([OH2])[OH2])F)([OH2])[OH2])O3.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.C(=O)(C[N]12CC(=O)O[Mg]23([O]2c4c(C1)cc(cc4C[N]14CC(=O)O[Mg]24(OC(=O)C1)([OH2])[OH2])F)([OH2])[OH2])O3.O.O.O.O.O.O.O.O
• Title of publication: Enhanced relative stability of heterobimetallic Fe(II), Zn(II), and Mg(II) clusters supported by a µ-phenoxo bridge
• Authors of publication: Kerber, William D.; Hartnett, D. Sean; Wang, Aiqiu; Mafrice, Carson Hawkins; Siegler, Maxime A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119547
• a: 10.8336 ± 0.0003 Å
• b: 11.3855 ± 0.0003 Å
• c: 13.3069 ± 0.0004 Å
• α: 92.844 ± 0.002°
• β: 113.681 ± 0.003°
• γ: 90.617 ± 0.002°
• Cell volume: 1500.45 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No