Information card for entry 4118947

Structure parameters

• Formula: C8 H14 Fe2 N O12
• Calculated formula: C8 H13.98 Fe2 N0.99 O12
• Title of publication: The Role of Order-Disorder Transitions in the Quest for Molecular Multiferroics: Structural and Magnetic Neutron Studies of a Mixed Valence Iron(II)-Iron(III) Formate Framework
• Authors of publication: Laura Cañadillas-Delgado; Oscar Fabelo; J. Alberto Rodríguez-Velamazán; Marie-Hélène Lemée-Cailleau; Sax A. Mason; Emilio Pardo; Francesc Lloret; Jiong-Peng Zhao; Xian-He Bu; Virginie Simonet; Claire V. Colin; Juan Rodríguez-Carvajal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19772 - 19781
• a: 8.2485 ± 0.0002 Å
• b: 8.2485 ± 0.0002 Å
• c: 13.8542 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 816.32 ± 0.04 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 5
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.948 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No