Information card for entry 7207062

Structure parameters

• Formula: C52.35 H40 Cl0.65 Fe N0.35 O13 S32
• Calculated formula: C52.35 H40 Cl0.65 Fe N0.35 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: 10.2649 ± 0.0003 Å
• b: 11.1956 ± 0.0003 Å
• c: 35.1514 ± 0.001 Å
• α: 88.619 ± 0.002°
• β: 86.651 ± 0.002°
• γ: 62.748 ± 0.003°
• Cell volume: 3585.1 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No