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Information card for entry 7031537
Preview
| Coordinates | 7031537.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 Cl8 Fe2 O5 S8 |
|---|---|
| Calculated formula | C24 H8 Cl8 Fe2 S8 |
| SMILES | c12c(c(ccc1Cl)Cl)S[Fe]13([S]2[Fe]24([S]3c3c(c(ccc3Cl)Cl)S2)Sc2c(ccc(c2S4)Cl)Cl)Sc2c(ccc(c2S1)Cl)Cl |
| Title of publication | New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mössbauer, magnetic, electrochemical and theoretical studies. |
| Authors of publication | Bruña, Sonia; Cuadrado, Isabel; Delgado, Esther; Gómez-García, Carlos J; Hernández, Diego; Hernández, Elisa; Llusar, Rosa; Martín, Avelino; Menéndez, Nieves; Polo, Victor; Zamora, Félix |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 35 |
| Pages of publication | 13187 - 13195 |
| a | 10.59 ± 0.002 Å |
| b | 10.871 ± 0.001 Å |
| c | 14.426 ± 0.004 Å |
| α | 68.868 ± 0.017° |
| β | 82.287 ± 0.018° |
| γ | 74.817 ± 0.008° |
| Cell volume | 1493.6 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 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 | 0.136 |
| Residual factor for significantly intense reflections | 0.0857 |
| Weighted residual factors for significantly intense reflections | 0.2192 |
| Weighted residual factors for all reflections included in the refinement | 0.2339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.923 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180021 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15. |
7031537.cif |
| 123440 | 2014-09-08 | cif/ Updating files of 7031537, 7031538 Original log message: Adding full bibliography for 7031537--7031538.cif. |
7031537.cif |
| 118927 | 2014-07-03 | cif/ Adding structures of 7031537, 7031538 via cif-deposit CGI script. |
7031537.cif |
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