Crystallography Open Database

Information card for entry 4335994

Preview

Coordinates	4335994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu H12 K0.716 O14 Rb1.284 Se2
Calculated formula	Cu H12 K0.716 O14 Rb1.2842 Se2
Title of publication	Influence of Lattice Interactions on the Jahn-Teller Distortion of the [Cu(H2O)6]2+ Ion: Dependence of the Crystal Structure of K2xRb2-2x[Cu(H2O)6](SeO4)2 upon the K/Rb Ratio
Authors of publication	Charles J. Simmons; Horst Stratemeier; Michael A. Hitchman; Mark J. Riley
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10481 - 10499
a	9.3017 ± 0.0002 Å
b	12.4232 ± 0.0004 Å
c	6.3417 ± 0.0002 Å
α	90°
β	104.379 ± 0.002°
γ	90°
Cell volume	709.87 ± 0.04 Å³
Cell temperature	255 K
Ambient diffraction temperature	255 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections	0.026
Weighted residual factors for all reflections included in the refinement	0.026
Goodness-of-fit parameter for all reflections	1.527
Goodness-of-fit parameter for all reflections included in the refinement	1.53
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335994.cif
101963	2014-02-19	cif/ Adding structures of 4335994 via cif-deposit CGI script.	4335994.cif