Crystallography Open Database

Information card for entry 4336343

Preview

Coordinates	4336343.cif
Original paper (by DOI)	HTML

Structure parameters

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 F_obs	No

Version history

Revision	Date	Message	Files
179466 (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 4/33/63.	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