Crystallography Open Database

Information card for entry 4339693

Preview

Coordinates	4339693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ag3.12 Ba2 Cu0.88 Se5
Calculated formula	Ag3.124 Ba2 Cu0.876 Se5
Title of publication	Structures and physical properties of new semiconducting polyselenides Ba2CudeltaAg4-deltaSe5 with unprecedented linear Se(3)4- units.
Authors of publication	Assoud, Abdeljalil; Xu, Jianxiao; Kleinke, Holger
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9906 - 9911
a	16.1007 ± 0.0017 Å
b	4.4842 ± 0.0005 Å
c	9.2081 ± 0.001 Å
α	90°
β	124.101 ± 0.002°
γ	90°
Cell volume	550.5 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179499 (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 4/33/96.	4339693.cif
117478	2014-06-15	cif/ Adding structures of 4339693 via cif-deposit CGI script.	4339693.cif