Information card for entry 7011685

Structure parameters

• Formula: C29.64 H27 Fe3 N3.94 O13
• Calculated formula: C29.634 H27 Fe3 N3.939 O13
• Title of publication: Multi-temperature X-ray diffraction, Mössbauer spectroscopy and magnetic susceptibility studies of a solvated mixed-valence trinuclear iron formate, [Fe3O(HCO2)6(NC5H4CH3)3]·1.3(NC5H4CH3)
• Authors of publication: Overgaard, Jacob; Rentschler, Eva; Timco, Grigore A.; Gerbeleu, Nicolae V.; Arion, Vladimir; Bousseksou, Azzedine; Tuchagues, Jean Pierre; Larsen, Finn K.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 15
• Pages of publication: 2981
• a: 24.495 ± 0.005 Å
• b: 27.532 ± 0.006 Å
• c: 12.685 ± 0.003 Å
• α: 90 ± 0.012°
• β: 96.221 ± 0.009°
• γ: 90 ± 0.01°
• Cell volume: 8504 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No