Crystallography Open Database

Information card for entry 4002980

Preview

Coordinates	4002980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H0 Br Cs0 N0 O25 Y8 Zn0
Calculated formula	C3 Br O25 Y8
Title of publication	Refractive Index Modulates Second-Harmonic Responses in RE8O(CO3)3(OH)15X (RE = Y, Lu; X = Cl, Br): Rare-Earth Halide Carbonates as Ultraviolet Nonlinear Optical Materials
Authors of publication	Cao, Liling; Song, Yunxia; Peng, Guang; Luo, Min; Yang, Yi; Lin, Chen-sheng; Zhao, Dan; Xu, Feng; Lin, Zheshuai; Ye, Ning
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	6
Pages of publication	2130
a	9.4927 ± 0.0009 Å
b	9.4927 ± 0.0009 Å
c	14.752 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1151.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
220404 (current)	2019-10-29	cif/ Adding structures of 4002980 via cif-deposit CGI script.	4002980.cif