Information card for entry 4126024

Structure parameters

• Formula: C190.5 H184 F40.5 Fe4 N40 O31.5 P5.5 S10.5
• Calculated formula: C186.8 H184 F29.4 Fe4 N40 O20.4 P5.5 S6.8
• Title of publication: Anion Binding in Water Drives Structural Adaptation in an Azaphosphatrane-Functionalized Fe(II)4L4 Tetrahedron.
• Authors of publication: Zhang, Dawei; Ronson, Tanya K.; Mosquera, Jesús; Martinez, Alexandre; Guy, Laure; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 19
• Pages of publication: 6574 - 6577
• a: 18.6629 ± 0.0008 Å
• b: 64.266 ± 0.003 Å
• c: 85.271 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 102273 ± 8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.1078
• Weighted residual factors for significantly intense reflections: 0.2698
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No