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Information card for entry 7014961
Preview
| Coordinates | 7014961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H108 Cl8 F6 Fe4 N2 O14 P4 S4 |
|---|---|
| Calculated formula | C90 H108 Cl8 F6 Fe4 N2 O14 P4 S4 |
| SMILES | C(#[O])[Fe]12([Fe]34(C#[O])([P](CC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[S]1CC[NH+](CC[S]1[Fe]3(C#[O])(C#[O])(C#[O])[S](CC[NH+](CC[S]24)C(C)C)[Fe]213(C#[O])[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C)(C#[O])C#[O].FC(F)(F)C(=O)[O].O(CC)CC.C(Cl)Cl.C(Cl)Cl.FC(F)(F)C(=O)[O].O(CC)CC.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Influences on the rotated structure of diiron dithiolate complexes: electronic asymmetry vs. secondary coordination sphere interaction |
| Authors of publication | Liu, Yu-Chiao; Tu, Ling-Kuang; Yen, Tao-Hung; Lee, Gene-Hsiang; Chiang, Ming-Hsi |
| Journal of publication | Dalton Transactions |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 11 |
| Pages of publication | 2528 |
| a | 17.133 ± 0.003 Å |
| b | 13.281 ± 0.002 Å |
| c | 23.904 ± 0.004 Å |
| α | 90° |
| β | 107.252 ± 0.008° |
| γ | 90° |
| Cell volume | 5194.5 ± 1.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1806 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.2289 |
| Weighted residual factors for all reflections included in the refinement | 0.2928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179853 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/49. |
7014961.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014961.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014961.cif |
| 14898 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7014958, 7014959, 7014960, 7014961, 7014962, 7014963, 7014964 via cif-deposit CGI script. |
7014961.cif |
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Users of the data should acknowledge the original authors of the
structural data.