Information card for entry 1569239

Structure parameters

• Formula: C66 H102 Fe2 K2 N6 O2 S
• Calculated formula: C66 H102 Fe2 K2 N6 O2 S
• Title of publication: Isostructural bridging diferrous chalcogenide cores [Fe^II(μ-E)Fe^II] (E = O, S, Se, Te) with decreasing antiferromagnetic coupling down the chalcogenide series.
• Authors of publication: Zars, Ethan; Gravogl, Lisa; Gau, Michael R.; Carroll, Patrick J.; Meyer, Karsten; Mindiola, Daniel J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6770 - 6779
• a: 14.1136 ± 0.0001 Å
• b: 15.1869 ± 0.0001 Å
• c: 16.7298 ± 0.0001 Å
• α: 104.896 ± 0.001°
• β: 102.806 ± 0.001°
• γ: 92.236 ± 0.001°
• Cell volume: 3361.61 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No