Crystallography Open Database

Information card for entry 7214933

Preview

Coordinates	7214933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Br2 Cd N4 S4
Calculated formula	C12 H10 Br2 Cd N4 S4
SMILES	c1cc(cc[nH+]1)SSc1cc[nH+]cc1.C(#N)S[Cd](SC#N)(Br)Br
Title of publication	New thiocyanatocadmates with bidentate N-heterocyclic molecules as the templating agents: synthesis and structural characterization
Authors of publication	Jia, Hong-Li; Jia, Ming-Jun; Ding, Hong; Yu, Jie-Hui; Jin, Juan; Zhao, Jin-Jing; Xu, Ji-Qing
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	23
Pages of publication	8000
a	10.999 ± 0.002 Å
b	16.628 ± 0.003 Å
c	5.1034 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	933.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections included in the refinement	1.15
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
180480 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49.	7214933.cif
110999	2014-04-20	cif/ Adding structures of 7214930, 7214931, 7214932, 7214933, 7214934 via cif-deposit CGI script.	7214933.cif