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Information card for entry 7014963
Preview
| Coordinates | 7014963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H86 Fe4 N2 O9 P4 S4 |
|---|---|
| Calculated formula | C78 H86 Fe4 N2 O9 P4 S4 |
| SMILES | C(#[O])[Fe]123(C#[O])[P](CC[P](c4ccccc4)(c4ccccc4)[Fe]42(C#[O])(C#[O])[S]1CCN(CC[S]1[Fe]25(C#[O])(C#[O])[P](CC[P](c6ccccc6)(c6ccccc6)[Fe]15(C#[O])(C#[O])[S]2CCN(CC[S]34)C(C)C)(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1.O1CCCC1 |
| 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 | 15.5258 ± 0.0004 Å |
| b | 15.5258 ± 0.0004 Å |
| c | 33.505 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8076.4 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0706 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
7014963.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014963.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014963.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. |
7014963.cif |
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Users of the data should acknowledge the original authors of the
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