Crystallography Open Database

Information card for entry 4110254

Preview

Coordinates	4110254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	K2 P2 Se6
Calculated formula	K2 P2 Se6
Title of publication	Helical Polymer 1/\ιnfty[P2Se62-]: Strong Second Harmonic Generation Response and Phase-Change Properties of Its K and Rb Salts
Authors of publication	In Chung; Christos D. Malliakas; Joon I. Jang; Christian G. Canlas; David P. Weliky; Mercouri G. Kanatzidis
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14996 - 15006
a	7.2746 ± 0.0008 Å
b	7.2746 ± 0.0008 Å
c	18.871 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	864.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0524
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
178873 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02.	4110254.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110254.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110254.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110254.cif