Information card for entry 7120339

Structure parameters

• Formula: C64 H72 Fe Li2 O10 Si4
• Calculated formula: C64 H72 Fe Li2 O10 Si4
• Title of publication: A High-Spin Square Planar Iron(II)-Siloxide and its Tetrahedral Allogon ‒ Structural and Spectroscopic Models of Fe-Zeolite Sites
• Authors of publication: Limberg, Christian; Pinkert, Denise; Keck, Matthias; Ghassemi Tabrizi, Shadan; Beckmann, Fabian; Braun, Beatrice; Herwig, Christian; Kaupp, Martin
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 23.0163 ± 0.0007 Å
• b: 14.091 ± 0.0003 Å
• c: 20.0026 ± 0.0006 Å
• α: 90°
• β: 105.909 ± 0.002°
• γ: 90°
• Cell volume: 6238.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No