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Information card for entry 7112040
Preview
| Coordinates | 7112040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H60 Fe4 N12 Pt3 S16 |
|---|---|
| Calculated formula | C76 H60 Fe4 N12 Pt3 S16 |
| SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)SC(C)C.N#CC1=C(S[Pt]2(S1)SC(=C(S2)C#N)C#N)C#N.N#CC1=C(S[Pt]2(S1)SC(=C(S2)C#N)C#N)C#N.[c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)SC(C)C.N#CC1S[Pt]2(SC(=C(S2)C#N)C#N)SC=1C#N |
| Title of publication | Biferrocenium salts with magnetite-like mixed-valence iron: coexistence of Fe3+ and Fe2.5+ in the crystal |
| Authors of publication | Tomoyuki Mochida; Eri Nagabuchi; Masashi Takahashi; Hatsumi Mori |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 2481 |
| a | 11.084 ± 0.002 Å |
| b | 12.27 ± 0.003 Å |
| c | 17.696 ± 0.003 Å |
| α | 100.459 ± 0.004° |
| β | 99.486 ± 0.004° |
| γ | 112.62 ± 0.004° |
| Cell volume | 2110.4 ± 0.7 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.1349 |
| Residual factor for significantly intense reflections | 0.0625 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180234 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112040.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112040.cif |
| 103359 | 2014-03-03 | cif/ Adding structures of 7112039, 7112040 via cif-deposit CGI script. |
7112040.cif |
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Users of the data should acknowledge the original authors of the
structural data.