Crystallography Open Database

Information card for entry 4002979

Preview

Coordinates	4002979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H0 Br Cs0 Lu8 N0 O25 Zn0
Calculated formula	C3 Br Lu8 O25
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	9.344 ± 0.0016 Å
b	9.344 ± 0.0016 Å
c	14.498 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	1096.2 ± 0.4 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	0.0672
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
220403 (current)	2019-10-29	cif/ Adding structures of 4002979 via cif-deposit CGI script.	4002979.cif