Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4336343
Preview
| Coordinates | 4336343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | Au Cs I4 O12 |
|---|---|
| Calculated formula | Au Cs I4 O12 |
| SMILES | [I](=O)(=O)O[Au](O[I](=O)=O)(O[I](=O)=O)O[I](=O)=O.[Cs+] |
| Title of publication | Explorations of a Series of Second Order Nonlinear Optical Materials Based on Monovalent Metal Gold(III) Iodates |
| Authors of publication | Chao Huang; Chun-Li Hu; Xiang Xu; Bing-Ping Yang; Jiang-Gao Mao |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 11551 - 11562 |
| a | 13.7753 ± 0.0016 Å |
| b | 5.5886 ± 0.0003 Å |
| c | 8.4817 ± 0.0007 Å |
| α | 90° |
| β | 108.94 ± 0.013° |
| γ | 90° |
| Cell volume | 617.61 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4336343.cif |
| 179466 | 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 4/33/63. |
4336343.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4336343.cif |
| 102321 | 2014-02-19 | cif/ Adding structures of 4336343 via cif-deposit CGI script. |
4336343.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.