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Information card for entry 7202484
Preview
| Coordinates | 7202484.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H6 Br2 Ga0.5 O S6 |
|---|---|
| Calculated formula | C13 H6 Br2 Ga0.5 O S6 |
| SMILES | [Ga](Br)(Br)(Br)[Br-].S1c2ccccc2SC1=C1SC(C(=O)S1)=C1SC=CS1.S1c2ccccc2SC1=C1SC(C(=O)S1)=C1SC=CS1 |
| Title of publication | Metal?semiconductor structural phase transitions and antiferromagnetic orderings in (Benzo-TTFVO)2?MX4 (M = Fe, Ga; X = Cl, Br) salts |
| Authors of publication | Hiraoka, Takashi; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Kuribayashi, Akihiro; Ishida, Takekazu; Yokogawa, Keiichi; Murata, Keizo; Mori, Takehiko; Aruga-Katori, Hiroko; Kimura, Shojiro; Hagiwara, Masayuki |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2007 |
| Journal volume | 17 |
| Journal issue | 17 |
| Pages of publication | 1664 |
| a | 39.48 ± 0.002 Å |
| b | 6.9985 ± 0.0003 Å |
| c | 13.1181 ± 0.0008 Å |
| α | 90° |
| β | 105.114 ± 0.003° |
| γ | 90° |
| Cell volume | 3499.2 ± 0.3 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7202484.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7202484.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7202484.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7202484.cif |
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Users of the data should acknowledge the original authors of the
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