Crystallography Open Database

Information card for entry 4107203

Preview

Coordinates	4107203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 Ba4 Cs3 F5 O9
Calculated formula	C3 Ba4 Cs3 F5 O9
SMILES	[F-].[Ba+2].[F-].[Ba+2].[F-].[Ba+2].[F-].[F-].O=C([O-])[O-].[Ba+2].[Cs+].C(=O)([O-])[O-].C(=O)([O-])[O-].[Cs+].[Cs+]
Title of publication	Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials
Authors of publication	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20001 - 20007
a	11.5158 ± 0.0009 Å
b	11.5158 ± 0.0009 Å
c	7.6132 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	874.35 ± 0.17 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	0.0201
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.037
Weighted residual factors for all reflections included in the refinement	0.0446
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107203.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107203.cif
54855	2012-04-30	cif/ Adding structures of 4107203 via cif-deposit CGI script.	4107203.cif