Crystallography Open Database

Information card for entry 7018088

Preview

Coordinates	7018088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Br F N6 Pd S4
Calculated formula	C20 H11 Br F N6 Pd S4
SMILES	[Pd]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Brc1cc(F)c(C[n+]2ccc(N)cc2)cc1
Title of publication	Observation of metal ion dependent packing structures and magnetic behaviors of metal-bis-1, 2-dithiolene complexes.
Authors of publication	Pei, Wen-Bo; Wu, Jian-Sheng; Ren, Xiao-Ming; Tian, Zheng-Fang; Xie, Jingli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	9
Pages of publication	2667 - 2676
a	7.52 ± 0.0015 Å
b	11.804 ± 0.002 Å
c	14.435 ± 0.003 Å
α	68.52 ± 0.03°
β	85.1 ± 0.03°
γ	87.31 ± 0.03°
Cell volume	1187.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1024
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
179884 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/80.	7018088.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018088.cif
37611	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018087, 7018088 via cif-deposit CGI script.	7018088.cif