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Information card for entry 4114782
Preview
| Coordinates | 4114782.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H30 Ir2 Mo2 O10 |
|---|---|
| Calculated formula | C30 H30 Ir2 Mo2 O10 |
| SMILES | [Ir]1234([Ir]56([Mo]789%101([Mo]1%11%12%1325(C#[O])(C#[O])[c]2([c]1([c]%11([c]%12([c]%132C)C)C)C)C)(C4=O)(C6=O)(C#[O])[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(C3=O)(C#[O])C#[O])(C#[O])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 | 16.332 ± 0.002 Å |
| b | 16.332 Å |
| c | 24.696 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6587.3 ± 1.6 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for all reflections | 0.0358 |
| Weighted residual factors for all reflections included in the refinement | 0.0341 |
| Goodness-of-fit parameter for all reflections | 1.519 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.594 |
| 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. |
4114782.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114782.cif |
| 68145 | 2012-10-19 | cif/ Adding structures of 4114782 via cif-deposit CGI script. |
4114782.cif |
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Users of the data should acknowledge the original authors of the
structural data.