Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109631
Preview
| Coordinates | 4109631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H46 Cl10 S16 Se8 Zn |
|---|---|
| Calculated formula | C44 H46 Cl10 S16 Se8 Zn |
| SMILES | [Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Se]1C(=C([Se]C1=C1SC2=C(S1)SCCS2)C)C.[Se]1C([Se]C(=C1C)C)=C1SC2=C(SCCS2)S1.[Zn](Cl)(Cl)([Cl-])[Cl-].ClC(Cl)CCl.ClCC(Cl)Cl |
| Title of publication | Metal-Insulator Transition of Charge-Transfer Salts Based on Unsymmetrical Donor DMET and Metal Halide Anions (DMET)4(MCl4)(TCE)2 (M = Mn, Co, Cu, Zn; TCE = 1,1,2-trichloroethane) |
| Authors of publication | Hiroshi Ito; Daichi Suzuki; Harutaka Watanabe; Hisaaki Tanaka; Shin-ichi Kuroda; Masamichi Umemiya; Norihito Kobayashi; Makoto Goto; Ken-ichi Sugiura; Hitoshi Miyasaka; Shinya Takaishi; Takashi Kajiwara; Masahiro Yamashita; Eiji Ohmichi; Toshihito Osada |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 8510 - 8518 |
| a | 8.8579 ± 0.001 Å |
| b | 10.5377 ± 0.0011 Å |
| c | 18.06 ± 0.002 Å |
| α | 82.204 ± 0.003° |
| β | 88.008 ± 0.003° |
| γ | 84.742 ± 0.003° |
| Cell volume | 1662.7 ± 0.3 Å3 |
| Cell temperature | 113.1 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for all reflections included in the refinement | 0.106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109631.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109631.cif |
| 58408 | 2012-05-28 | cif/ Adding structures of 4109631 via cif-deposit CGI script. |
4109631.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.