Information card for entry 4505546

Structure parameters

• Common name: sodium iron(4) dioxo di-HPDTA diacetate
• Formula: C52 H64 Fe8 N8 Na5 O80
• Calculated formula: C52 H64 Fe8 N8 Na5 O80
• Title of publication: Cation-Bonding and Protonation of the Fe4-Square Cluster
• Authors of publication: Hou, Yu; Rodriguez, Mark A.; Nyman, May
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1422
• a: 11.0473 ± 0.0011 Å
• b: 20.418 ± 0.002 Å
• c: 11.7437 ± 0.0012 Å
• α: 90°
• β: 100.614 ± 0.001°
• γ: 90°
• Cell volume: 2603.6 ± 0.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No