Crystallography Open Database

Information card for entry 7219061

7219060 << 7219061 >> 7219062

Preview

Coordinates	7219061.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H6 Br D5 N5 Pt S4
Calculated formula	C20 H6 Br D5 N5 Pt S4
SMILES	[Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])Cc1ccc(Br)cc1
Title of publication	Investigation of structural and magnetic properties for two one-dimensional platinum-bis-dithiolene spin-Peierls-like transition salts
Authors of publication	Ren, XiaoMing; Sui, Yun-Xia; Chen, Tian-Yu; Ning, Wei-Hua
Journal of publication	RSC Adv.
Year of publication	2014
a	12.2091 ± 0.0018 Å
b	26.616 ± 0.004 Å
c	7.412 ± 0.0011 Å
α	90°
β	103.893 ± 0.004°
γ	90°
Cell volume	2338.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0906
Weighted residual factors for significantly intense reflections	0.1861
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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
180521 (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 7/21/90.	7219061.cif
128571	2014-12-13	cif/ Adding structures of 7219058, 7219059, 7219060, 7219061 via cif-deposit CGI script.	7219061.cif