Crystallography Open Database

Information card for entry 7012826

Preview

Coordinates	7012826.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cd Cl2 N2 S4
Calculated formula	C14 H14 Cd Cl2 N2 S4
SMILES	[Cd]1([S]=C(S1)C[n+]1ccccc1)(SC(=S)C[n+]1ccccc1)(Cl)Cl
Title of publication	Pyridiniodithioacetate and its first stable metal complex
Authors of publication	Wu, Hai-Tao; Li, Song-Lin; Mak, Thomas C. W.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	9
Pages of publication	1666 - 1668
a	13.301 ± 0.003 Å
b	8.209 ± 0.006 Å
c	18.014 ± 0.003 Å
α	90°
β	101.86 ± 0.01°
γ	90°
Cell volume	1924.9 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0868
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179832 (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 7/01/28.	7012826.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	7012826.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012826.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012826.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012826.cif