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Information card for entry 4070502
Preview
| Coordinates | 4070502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H74 B2 Ir2 Mo2 N12 O6 P2 Se2 |
|---|---|
| Calculated formula | C74 H74 B2 Ir2 Mo2 N12 O6 P2 Se2 |
| SMILES | [Ir]12([Ir]3([P](c4ccccc4)(c4ccccc4)c4ccccc4)([Se]1[Se]23)(C#[Mo]12([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[O])C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[Mo]12([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[O])C#[O])C#[O] |
| Title of publication | Iridium−Molybdenum Carbido Complex via C−Se Activation of a Selenocarbonyl Ligand: (μ-Se2)[Ir2{C≡Mo(CO)2(Tp*)}2(CO)2(PPh3)2] (Tp* = hydrotris(dimethylpyrazolyl)borate) |
| Authors of publication | Cade, Ian A.; Hill, Anthony F.; McQueen, Caitlin M. A. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 23 |
| Pages of publication | 6639 |
| a | 14.5985 ± 0.0003 Å |
| b | 16.2 ± 0.0003 Å |
| c | 21.0841 ± 0.0004 Å |
| α | 110.657 ± 0.001° |
| β | 95.278 ± 0.001° |
| γ | 99.185 ± 0.001° |
| Cell volume | 4546.15 ± 0.16 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for all reflections | 0.075 |
| Weighted residual factors for significantly intense reflections | 0.0713 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.865 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05. |
4070502.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070502.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070502.cif |
| 40742 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070502 via cif-deposit CGI script. |
4070502.cif |
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Users of the data should acknowledge the original authors of the
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