Crystallography Open Database

Information card for entry 1512963

Preview

Coordinates	1512963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H16 Ba N6 O2 S2
Calculated formula	C8 H16 Ba N6 O2 S2
SMILES	c1[n-]cnn1.[Ba]([O]=S(C)C)[O]=S(C)C.c1[n-]cnn1
Title of publication	1,2,4-Triazolato barium complex: The layered polymeric planar structure with an nu2-nu2,nu1 bridging coordination
Authors of publication	Wenjun Zheng; Dongming Yang
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	21 - 24
a	10.9446 ± 0.0018 Å
b	13.11 ± 0.002 Å
c	10.945 Å
α	90°
β	90°
γ	90°
Cell volume	1570.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0216
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0486
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	0.81
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512963.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512963.cif
91295	2013-12-11	cif/ Adding structures of 1512963 via cif-deposit CGI script.	1512963.cif