Information card for entry 1569666

Structure parameters

• Chemical name: FeNiFe
• Formula: C22 H42 B2 F8 Fe2 N8 Ni O2 S4
• Calculated formula: C22 H42 B2 F8 Fe2 N8 Ni O2 S4
• Title of publication: Magnetic coupling between Fe(NO) spin probe ligands through diamagnetic Ni^II, Pd^II and Pt^II tetrathiolate bridges.
• Authors of publication: Quiroz, Manuel; Lockart, Molly M.; Xue, Shan; Jones, Dakota; Guo, Yisong; Pierce, Brad S.; Dunbar, Kim R.; Hall, Michael B.; Darensbourg, Marcetta Y.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 9167 - 9174
• a: 7.7964 ± 0.0006 Å
• b: 11.2004 ± 0.0008 Å
• c: 20.4101 ± 0.0014 Å
• α: 85.406 ± 0.002°
• β: 89.714 ± 0.002°
• γ: 82.273 ± 0.002°
• Cell volume: 1760.4 ± 0.2 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No