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Information card for entry 4332198
Preview
| Coordinates | 4332198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H70 Cu6 N8 P2 S6 W2 |
|---|---|
| Calculated formula | C84 H70 Cu6 N8 P2 S6 W2 |
| SMILES | C1#[N][Cu]23(C#N)[S]4[W]56789%10%113([c]3([c]5([c]6([c]8([c]73C)C)C)C)C)[S]2[Cu]9(C#N)[S]%11[Cu]4%10C#[N][Cu]23([S]4[W]56789%10%112([c]2([c]6([c]5([c]8([c]72C)C)C)C)C)[S]([Cu]149)[Cu]%11(C#N)[S]3%10)C#N.n1ccc(cc1)c1ccncc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Construction of [(η5-C5Me5)WS3Cu3]-Based Supramolecular Compounds from Preformed Incomplete Cubane-Like Clusters [PPh4][(η5-C5Me5)WS3(CuX)3] (X = CN, Br) |
| Authors of publication | Xu, Qing-Feng; Chen, Jin-Xiang; Zhang, Wen-Hua; Ren, Zhi-Gang; Li, Hong-Xi; Zhang, Yong; Lang, Jian-Ping |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 10 |
| Pages of publication | 4055 - 4064 |
| a | 9.964 ± 0.002 Å |
| b | 14.49 ± 0.003 Å |
| c | 16.071 ± 0.003 Å |
| α | 78.13 ± 0.03° |
| β | 83.88 ± 0.03° |
| γ | 77.82 ± 0.03° |
| Cell volume | 2214.7 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0696 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1686 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179424 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/21. |
4332198.cif |
| 98159 | 2014-01-29 | cif/ Adding structures of 4332198 via cif-deposit CGI script. |
4332198.cif |
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Users of the data should acknowledge the original authors of the
structural data.