Information card for entry 1565171

Structure parameters

• Formula: C32 H72 F2 N4 O40 Zn5
• Calculated formula: C32 H72 F2 N4 O40 Zn5
• SMILES: C1(=O)O[Zn]23([O]4c5c(cc(cc5C[N]2(CC(=O)O3)C1)F)C[N]12[Zn]4(OC(=O)C1)([OH2])OC(=O)C2)([OH2])[OH2].[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.C1(=O)C[N]23CC(=O)O[Zn]3(O1)([O]1c3c(C2)cc(cc3C[N]23CC(=O)O[Zn]13(OC(=O)C2)[OH2])F)([OH2])[OH2].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: 10.5309 ± 0.0003 Å
• b: 10.8052 ± 0.0003 Å
• c: 13.7649 ± 0.0004 Å
• α: 102.549 ± 0.002°
• β: 109.982 ± 0.003°
• γ: 105.13 ± 0.003°
• Cell volume: 1337.44 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No