Crystallography Open Database

Information card for entry 4121280

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Structure parameters

Formula	C Cs F O3 Pb
Calculated formula	C Cs F O3 Pb
SMILES	C(=O)([O-])[O-].[F-].[Cs+].[Pb+2]
Title of publication	CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p-π Interaction
Authors of publication	Guohong Zou; Ling Huang; Ning Ye; Chensheng Lin; Wendan Cheng; Hui Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18560 - 18566
a	5.3888 ± 0.0008 Å
b	5.3888 ± 0.0008 Å
c	5.1071 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	128.44 ± 0.04 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	0.027
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121280.cif
179014	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121280.cif
107470	2014-03-19	cif/ Adding structures of 4121280 via cif-deposit CGI script.	4121280.cif