Crystallography Open Database

Information card for entry 4107198

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Structure parameters

Formula	C Ca F K O3
Calculated formula	C Ca F K O3
SMILES	C(=O)([O-])[O-].[Ca+2].[F-].[K+]
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	5.0968 ± 0.0006 Å
b	5.0968 ± 0.0006 Å
c	4.4553 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	100.23 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	187
Hermann-Mauguin space group symbol	P -6 m 2
Hall space group symbol	P -6 2
Residual factor for all reflections	0.0108
Residual factor for significantly intense reflections	0.0108
Weighted residual factors for significantly intense reflections	0.0272
Weighted residual factors for all reflections included in the refinement	0.0272
Goodness-of-fit parameter for all reflections included in the refinement	1.26
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4107198.cif
178817	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 4/10/71.	4107198.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107198.cif
54850	2012-04-30	cif/ Adding structures of 4107198 via cif-deposit CGI script.	4107198.cif