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Information card for entry 4085127
Preview
| Coordinates | 4085127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H34 Fe3 Ir N O10 |
|---|---|
| Calculated formula | C26 H34 Fe3 Ir N O10 |
| SMILES | [Fe]12345([Fe]67([Fe]891([Ir]1%10%1126([H]38)([H]7)(C4=O)(C9=O)[CH]2=[CH]1CC[CH]%10=[CH]%11CC2)(C5=O)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC |
| Title of publication | [H3‒nFe4(CO)12(IrCOD)]n−(n= 1, 2) and [H2Fe3(CO)10(IrCOD)]−Bimetallic Fe‒Ir Hydride Carbonyl Clusters |
| Authors of publication | Bortoluzzi, Marco; Ciabatti, Iacopo; Femoni, Cristina; Hayatifar, Mohammad; Iapalucci, Maria Carmela; Zacchini, Stefano |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 189 |
| a | 16.4813 ± 0.0009 Å |
| b | 16.3435 ± 0.0009 Å |
| c | 22.2827 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6002.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0486 |
| Weighted residual factors for all reflections included in the refinement | 0.0561 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178740 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51. |
4085127.cif |
| 130813 | 2015-02-04 | cif/ Updating files of 4085125, 4085126, 4085127 Original log message: Adding full bibliography for 4085125--4085127.cif. |
4085127.cif |
| 129251 | 2014-12-30 | cif/ Adding structures of 4085125, 4085126, 4085127 via cif-deposit CGI script. |
4085127.cif |
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Users of the data should acknowledge the original authors of the
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