Crystallography Open Database

Information card for entry 7007376

Preview

Coordinates	7007376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 N4 Ni O6 S4
Calculated formula	C16 H14 N4 Ni O6 S4
SMILES	C1(=O)C(=O)S[Ni]2(S1)SC(=O)C(=O)S2.[nH+]1ccc(cc1)C(=O)N.c1cc(cc[nH+]1)C(=O)N
Title of publication	Cation and anion diversity in [M(dithiooxalate)2]2- salts: structure robustness in crystal synthesis.
Authors of publication	Adams, Christopher J.; Crawford, Paul C.; Guy Orpen, A.; Podesta, Thomas J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	34
Pages of publication	4078 - 4092
a	5.4904 ± 0.0011 Å
b	8.0895 ± 0.0016 Å
c	11.822 ± 0.002 Å
α	106.8 ± 0.03°
β	99.07 ± 0.03°
γ	92.32 ± 0.03°
Cell volume	494.31 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179777 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/73.	7007376.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007376.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007376.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007376.cif