Crystallography Open Database

Information card for entry 4343181

Preview

Coordinates	4343181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs F3 O9 Se2 Ti3
Calculated formula	Cs F3 O9 Se2 Ti3
Title of publication	Cs(TaO2)3(SeO3)2 and Cs(TiOF)3(SeO3)2: Structural and Second Harmonic Generation Changes Induced by the Different d(0)-TM Coordination Octahedra.
Authors of publication	Cao, Xue-Li; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	8
Pages of publication	3875 - 3882
a	7.242 ± 0.0003 Å
b	7.242 ± 0.0003 Å
c	11.8152 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	536.65 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0488
Weighted residual factors for all reflections included in the refinement	0.0512
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343181.cif
137930	2015-06-04	cif/ Adding structures of 4343180, 4343181 via cif-deposit CGI script.	4343181.cif