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Information card for entry 7034416
Preview
| Coordinates | 7034416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60.5 H53 Cl3 Ir4 Mo O8 P2 |
|---|---|
| Calculated formula | C60.5 H53 Cl3 Ir4 Mo O8 P2 |
| SMILES | [Ir]12345([Ir]678([Ir]9%10%11%12%13%141([Mo]1%15%16%17%1837([Ir]26([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C%18=O)(C5=O)C#[O])([cH]2[cH]%17[cH]%16[cH]%15[cH]12)([C]4%13=O)[C]8%14=O)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].ClCCl.ClCCl |
| 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 | 20.3569 ± 0.0003 Å |
| b | 13.2942 ± 0.0001 Å |
| c | 43.3524 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11732.4 ± 0.2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for all reflections | 0.0964 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9286 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7034416.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. |
7034416.cif |
| 133910 | 2015-03-14 | cif/ Adding structures of 7034411, 7034412, 7034413, 7034414, 7034415, 7034416, 7034417, 7034418, 7034419, 7034420 via cif-deposit CGI script. |
7034416.cif |
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Users of the data should acknowledge the original authors of the
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