Crystallography Open Database

Information card for entry 4105679

Preview

Coordinates	4105679.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound X
Formula	Ba4 Co2 Cu3.89 O4 S4
Calculated formula	Ba4 Co2 Cu3.888 O4 S4
Title of publication	High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution
Authors of publication	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	2691 - 2705
a	4.0711 ± 0.0001 Å
b	4.0711 ± 0.0001 Å
c	18.9094 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	313.402 ± 0.015 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0178
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.0385
Goodness-of-fit parameter for all reflections included in the refinement	1.163
Diffraction radiation probe	x-ray
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
178802 (current)	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 4/10/56.	4105679.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105679.cif
52440	2012-04-11	../uploads/cif-deposit/cod/cif Adding structures of 4105679 via cif-deposit CGI script.	4105679.cif