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Information card for entry 7016827
Preview
| Coordinates | 7016827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C98 H77 Cd4 Fe N7 S10 |
|---|---|
| Calculated formula | C98 H77 Cd4 Fe N7 S10 |
| SMILES | [Cd]12(Sc3ccccc3)[S]([Cd]3([S]([Cd]([S]1c1ccccc1)(Sc1ccccc1)[S]([Cd]([S]2c1ccccc1)([S]3c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1.[Fe]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.CC#N |
| Title of publication | Anion-cation charge-transfer properties and spectral studies of [M(phen)(3)][Cd(4)(SPh)(10)] (M = Ru, Fe, and Ni). |
| Authors of publication | Jiang, Jian-Bing; Bian, Guo-Qing; Zhang, Ya-Ping; Luo, Wen; Zhu, Qin-Yu; Dai, Jie |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 37 |
| Pages of publication | 9551 - 9556 |
| a | 14.042 ± 0.003 Å |
| b | 17.191 ± 0.004 Å |
| c | 19.791 ± 0.004 Å |
| α | 100.276 ± 0.004° |
| β | 102.308 ± 0.004° |
| γ | 94.709 ± 0.004° |
| Cell volume | 4556.8 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1493 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179872 (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 7/01/68. |
7016827.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016827.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016827.cif |
| 28087 | 2011-10-13 | ../uploads/cif-deposit/cod/cif Adding structures of 7016827, 7016828, 7016829 via cif-deposit CGI script. |
7016827.cif |
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