Crystallography Open Database

Information card for entry 4338118

Preview

Coordinates	4338118.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Barium Mercuric sulfide
Formula	Ba2 Hg S5
Calculated formula	Ba2 Hg S5
SMILES	S([S-])[S-].[S-][Hg][S-].[Ba+2].[Ba+2]
Title of publication	Ba2HgS5-A Molecular Trisulfide Salt with Dumbbell-like (HgS2)(2-) Ions.
Authors of publication	Islam, Saiful M.; Im, Jino; Freeman, Arthur J.; Kanatzidis, Mercouri G.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	9
Pages of publication	4698 - 4704
a	12.19 ± 0.002 Å
b	8.6768 ± 0.0017 Å
c	8.3708 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	885.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0266
Weighted residual factors for all reflections included in the refinement	0.0281
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
179484 (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 4/33/81.	4338118.cif
115780	2014-06-05	cif/ Updating files of 4338118 Original log message: Adding full bibliography for 4338118.cif.	4338118.cif
109420	2014-04-12	cif/ Adding structures of 4338118 via cif-deposit CGI script.	4338118.cif