Crystallography Open Database

Information card for entry 2021742

2021741 << 2021742 >> 2021743

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Structure parameters

Chemical name	<i>catena</i>-Poly[zinc(II)-bis[μ~2~-5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-ido-κ^2^<i>N</i>^3^:<i>S</i>]]
Formula	C6 H6 N4 S6 Zn
Calculated formula	C6 H6 N4 S6 Zn
SMILES	[Zn]1[n]2nc(SC)sc2S[Zn]2(Sc3sc(SC)n[n]13)Sc1sc(SC)n[n]1[Zn]1([n]3nc(SC)sc3S2)[n]2nc(SC)sc2S[Zn](Sc2sc(SC)n[n]12)(Sc1sc(SC)nn1)Sc1sc(SC)nn1
Title of publication	A sulfur coordination polymer with wide bandgap semiconductivity formed from zinc(II) and 5-methylsulfanyl-1,3,4-thiadiazole-2-thione
Authors of publication	Zhang, Jun; Ma, Xiaofan; Kong, Weili; Xie, Fazhi; Yuan, Shizhen; Song, Xiaojie; Lu, Zhansheng; Xuan, Xiaopeng
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	9
a	18.1367 ± 0.0012 Å
b	18.1367 ± 0.0012 Å
c	8.7103 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2865.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
217478 (current)	2019-08-09	cif/ hkl/ Adding structures of 2021742 via cif-deposit CGI script.	2021742.cif 2021742.hkl