Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4309908
Preview
| Coordinates | 4309908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H38 Fe2 N4 Ni S4 |
|---|---|
| Calculated formula | C38 H38 Fe2 N4 Ni S4 |
| SMILES | [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[c]1([cH]%10[cH]%11[cH]%12[cH]%131)CC(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)CC(C)(C)C |
| Title of publication | Biferrocene-M(mnt)2 Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties |
| Authors of publication | Tomoyuki Mochida; Kousuke Takazawa; Hideaki Matsui; Masashi Takahashi; Masuo Takeda; Michiko Sato; Yutaka Nishio; Koji Kajita; Hatsumi Mori |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8628 - 8641 |
| a | 8.409 ± 0.003 Å |
| b | 23.667 ± 0.004 Å |
| c | 19.336 ± 0.004 Å |
| α | 90° |
| β | 94.75 ± 0.03° |
| γ | 90° |
| Cell volume | 3835 ± 1.7 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| 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. |
4309908.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309908.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309908.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309908.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.