Crystallography Open Database

Information card for entry 4001795

Preview

Coordinates	4001795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H4 Lu Na5 O14
Calculated formula	C4 H4 Lu Na5 O14
SMILES	O.[Lu]1234(OC(=O)O2)(OC(=O)O3)(OC(O4)=O)OC(=O)O1.[Na+].[Na+].O.[Na+].[Na+].[Na+]
Title of publication	Na8Lu2(CO3)6F2and Na3Lu(CO3)2F2: Rare Earth Fluoride Carbonates as Deep-UV Nonlinear Optical Materials
Authors of publication	Luo, Min; Ye, Ning; Zou, Guohong; Lin, Chensheng; Cheng, Wendan
Journal of publication	Chemistry of Materials
Year of publication	2013
Journal volume	25
Journal issue	15
Pages of publication	3147
a	7.5879 ± 0.0003 Å
b	7.5879 ± 0.0003 Å
c	11.5313 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	663.93 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0145
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0307
Weighted residual factors for all reflections included in the refinement	0.0309
Goodness-of-fit parameter for all reflections included in the refinement	1.302
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001795.cif
87828	2013-08-27	cif/ Adding structures of 4001795 via cif-deposit CGI script.	4001795.cif