Crystallography Open Database

Information card for entry 7028439

Preview

Coordinates	7028439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H9 D5 N5 Pt S4
Calculated formula	C21 H9 D5 N5 Pt S4
SMILES	[Pt]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[n+]1(c([2H])c([2H])c([2H])c([2H])c1[2H])Cc1ccc(cc1)C
Title of publication	Two segregated columnar stack platinum-bis-dithiolene molecule solids showing spin-Peierls-type transition above room temperature.
Authors of publication	Ning, Wei-Hua; Chen, Xuan-Rong; Liu, Jian-Lan; Yang, Hao; Ren, Xiao-Ming
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	7
Pages of publication	2997 - 3004
a	12.3331 ± 0.0019 Å
b	27.087 ± 0.004 Å
c	7.4501 ± 0.0009 Å
α	90°
β	104.149 ± 0.013°
γ	90°
Cell volume	2413.3 ± 0.6 Å³
Cell temperature	353 ± 2 K
Ambient diffraction temperature	353 ± 2 K
Number of distinct elements	6
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	0.1092
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
179990 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028439.cif
105318	2014-03-12	cif/ Adding structures of 7028439, 7028440, 7028441, 7028442 via cif-deposit CGI script.	7028439.cif