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Information card for entry 7034414
Preview
| Coordinates | 7034414.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H38 Ir3 Mo2 O8 P |
|---|---|
| Calculated formula | C45 H38 Ir3 Mo2 O8 P |
| SMILES | [Ir]1234([Ir]56789%10%11([Mo]%12%13%14%15%162([Ir]21([Mo]1%17%18%1935%12([cH]3[cH]1[cH]%17[cH]%18[cH]%193)(C%11=O)C2=O)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C4=O)C#[O])([cH]1[cH]%13[cH]%14[cH]%15[cH]%161)(C#[O])C%10=O)[c]1([c]6([c]7([c]8([c]91)C)C)C)C)(C#[O])C#[O] |
| Title of publication | Phosphine, isocyanide, and alkyne reactivity at pentanuclear molybdenum/tungsten-iridium clusters. |
| Authors of publication | Simpson, Peter V.; Randles, Michael D.; Gupta, Vivek; Fu, Junhong; Moxey, Graeme J.; Schwich, Torsten; Morshedi, Mahbod; Cifuentes, Marie P.; Humphrey, Mark G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7292 - 7304 |
| a | 17.343 ± 0.004 Å |
| b | 13.899 ± 0.003 Å |
| c | 17.04 ± 0.003 Å |
| α | 90° |
| β | 97.84 ± 0.03° |
| γ | 90° |
| Cell volume | 4069.1 ± 1.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180050 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/44. |
7034414.cif |
| 138640 | 2015-06-07 | cif/ Updating files of 7034411, 7034412, 7034413, 7034414, 7034415, 7034416, 7034417, 7034418, 7034419, 7034420 Original log message: Adding full bibliography for 7034411--7034420.cif. |
7034414.cif |
| 133910 | 2015-03-14 | cif/ Adding structures of 7034411, 7034412, 7034413, 7034414, 7034415, 7034416, 7034417, 7034418, 7034419, 7034420 via cif-deposit CGI script. |
7034414.cif |
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Users of the data should acknowledge the original authors of the
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