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CIF Information Card
Information card for 7205800
7205799 << 7205800 >> 7205801Preview
|
Coordinates |
7205800.cif |
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 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 6 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.1195 |
| Residual factor for observed reflections | 0.0554 |
| Weighted residual factors for the observed reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for observed reflections | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |