Information card for entry 7207061

Structure parameters

• Formula: C52.35 H40 Cl0.65 Fe N0.35 O13 S32
• Calculated formula: C52.348 H40 Cl0.652 Fe N0.348 O13 S32
• Title of publication: Structural phase transition in the β′′-(BEDT-TTF)4H3O[Fe(C2O4)3]·G crystals (where G is a guest solvent molecule)
• Authors of publication: Zorina, Leokadiya V.; Khasanov, Salavat S.; Simonov, Sergey V.; Shibaeva, Rimma P.; Bulanchuk, Pavlo O.; Zverev, Vladimir N.; Canadell, Enric; Prokhorova, Tatiana G.; Yagubskii, Eduard B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 460
• a: 10.2763 ± 0.0006 Å
• b: 20.067 ± 0.001 Å
• c: 35.369 ± 0.002 Å
• α: 90°
• β: 92.915 ± 0.006°
• γ: 90°
• Cell volume: 7284.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.054
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No