Crystallography Open Database

Information card for entry 4333990

Preview

Coordinates	4333990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 F K O6 Pb2
Calculated formula	C2 F K O6 Pb2
SMILES	C(=O)([O-])[O-].[F-].[Pb+2].[Pb+2].[K+].[O-]C(=O)[O-]
Title of publication	New Fluoride Carbonates: Centrosymmetric KPb2(CO3)2F and Noncentrosymmetric K2.70Pb5.15(CO3)5F3
Authors of publication	T. Thao Tran; P. Shiv Halasyamani
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2466 - 2473
a	5.3 ± 0.0002 Å
b	5.3 ± 0.0002 Å
c	13.9302 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	338.88 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0188
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0513
Goodness-of-fit parameter for all reflections included in the refinement	1.34
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
179442 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/39.	4333990.cif
99799	2014-02-03	cif/ Adding structures of 4333990 via cif-deposit CGI script.	4333990.cif