Information card for entry 7205800

Structure parameters

• Formula: C52 H39 Br2 Fe O13 S32
• Calculated formula: C52 H39 Br2 Fe O13 S32
• Title of publication: Coexistence of two donor packing motifs in the stable molecular metal α-‘pseudo-κ’-(BEDT-TTF)4(H3O)[Fe(C2O4)3]·C6H4Br2
• Authors of publication: Zorina, Leokadiya V.; Khasanov, Salavat S.; Simonov, Sergey V.; Shibaeva, Rimma P.; Zverev, Vladimir N.; Canadell, Enric; Prokhorova, Tatiana G.; Yagubskii, Eduard B.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2430
• a: 10.2479 ± 0.0004 Å
• b: 19.6937 ± 0.0009 Å
• c: 36.3999 ± 0.0015 Å
• α: 88.258 ± 0.003°
• β: 88.801 ± 0.003°
• γ: 89.558 ± 0.004°
• Cell volume: 7341 ± 0.5 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No