Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4327318
Preview
| Coordinates | 4327318.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44.5 H37 Cl2 Ir3 O8 W3 |
|---|---|
| Calculated formula | C44.5 H37 Cl2 Ir3 O8 W3 |
| SMILES | [Ir]12345([Ir]6789([Ir]%101([W]1%11%12%13%143([W]3%15%16%17%1847%10([C]58=[C]9([W]457826(C#[O])(C#[O])[c]2([c]8([c]7([c]5([c]42C)C)C)C)C)c2ccccc2)(C1=[CH]3c1ccccc1)[cH]1[cH]%18[cH]%17[cH]%16[cH]%151)(Cl)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].ClCCl |
| Title of publication | Mixed-Metal Cluster Chemistry. 28. Core Enlargement of Tungsten-Iridium Clusters with Alkynyl, Ethyndiyl, and Butadiyndiyl Reagents |
| Authors of publication | Gulliver T. Dalton; Lydie Viau; Susan M. Waterman; Mark G. Humphrey; Michael I. Bruce; Paul J. Low; Rachel L. Roberts; Anthony C. Willis; George A. Koutsantonis; Brian W. Skelton; Allan H. White |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 3261 - 3269 |
| a | 12.6651 ± 0.0009 Å |
| b | 16.12 ± 0.001 Å |
| c | 22.176 ± 0.002 Å |
| α | 85.326 ± 0.002° |
| β | 76.885 ± 0.002° |
| γ | 85.912 ± 0.002° |
| Cell volume | 4388.2 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.091 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.061 |
| Goodness-of-fit parameter for all reflections | 1.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4327318.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327318.cif |
| 61082 | 2012-06-21 | cif/ Adding structures of 4327318 via cif-deposit CGI script. |
4327318.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.