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Information card for entry 4120007
Preview
| Coordinates | 4120007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C138 H114 Au13 Cl Cu2 N6 O3 P6 S6 |
|---|---|
| Calculated formula | C138 H114 Au13 Cl Cu2 N6 O3 P6 S6 |
| SMILES | [Au]123456789%10%11[Au]%12%13%14%15%16%17[Au]%18%19%201([Au]1%213%12([Au]3%12%222([Au]2%23%24%25%264[Au]4%2753([Au]356%131%12[Au]169%14%27([Au]9724([Au]24%10%19%24([Au]78%18%21%22%23[Cu]%252([n]2ccccc2S7)([n]2c(S%26)cccc2)[n]2c(S4)cccc2)[Au]%11%15%2019[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]%163([n]1c(S5)cccc1)([n]1ccccc1S6)[n]1ccccc1S%17)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].O.O.O |
| Title of publication | Ligand-Stabilized Au13Cux (x= 2, 4, 8) Bimetallic Nanoclusters: Ligand Engineering to Control the Exposure of Metal Sites |
| Authors of publication | Huayan Yang; Yu Wang; Jing Lei; Lei Shi; Xiaohu Wu; Ville Mäkinen; Shuichao Lin; Zichao Tang; Jian He; Hannu Häkkinen; Lansun Zheng; Nanfeng Zheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9568 - 9571 |
| a | 16.113 ± 0.0009 Å |
| b | 18.391 ± 0.0008 Å |
| c | 24.9731 ± 0.001 Å |
| α | 90.86 ± 0.003° |
| β | 101.783 ± 0.004° |
| γ | 93.627 ± 0.004° |
| Cell volume | 7227 ± 0.6 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.1305 |
| Residual factor for significantly intense reflections | 0.0868 |
| Weighted residual factors for significantly intense reflections | 0.2293 |
| Weighted residual factors for all reflections included in the refinement | 0.274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4120007.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120007.cif |
| 104877 | 2014-03-11 | cif/ Adding structures of 4120007 via cif-deposit CGI script. |
4120007.cif |
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Users of the data should acknowledge the original authors of the
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