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Information card for entry 4114783
Preview
| Coordinates | 4114783.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 Ir3 O10 P W |
|---|---|
| Calculated formula | C19 H16 Ir3 O10 P W |
| SMILES | [Ir]1234([Ir]56([Ir]1([W]178925(C6=O)(C4=O)(C#[O])[c]2([cH]9[cH]8[cH]7[cH]12)C)(C#[O])(C#[O])C#[O])(C3=O)(C#[O])C#[O])([P](C)(C)C)C#[O] |
| Title of publication | Mixed-Metal Cluster Chemistry. 19. Crystallographic, Spectroscopic, Electrochemical, Spectroelectrochemical, and Theoretical Studies of Systematically Varied Tetrahedral Group 6-Iridium Clusters |
| Authors of publication | Nigel T. Lucas; Jonathan P. Blitz; Simon Petrie; Robert Stranger; Mark G. Humphrey; Graham A. Heath; Vincent Otieno-Alego |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 5139 - 5153 |
| a | 9.2819 ± 0.0001 Å |
| b | 9.6886 ± 0.0001 Å |
| c | 14.9537 ± 0.0002 Å |
| α | 81.7838 ± 0.0005° |
| β | 72.8327 ± 0.0005° |
| γ | 68.1183 ± 0.0008° |
| Cell volume | 1191.46 ± 0.02 Å3 |
| Cell temperature | 473.2 K |
| Ambient diffraction temperature | 200 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.057 |
| Goodness-of-fit parameter for all reflections | 1.367 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.41 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4114783.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114783.cif |
| 68146 | 2012-10-19 | cif/ Adding structures of 4114783 via cif-deposit CGI script. |
4114783.cif |
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Users of the data should acknowledge the original authors of the
structural data.