Crystallography Open Database

Information card for entry 7007374

Preview

Coordinates	7007374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N2 Ni O8 S4
Calculated formula	C18 H16 N2 Ni O8 S4
SMILES	C1(=O)C(=O)S[Ni]2(SC(=O)C(=O)S2)S1.C(=O)(O)Cc1cc[nH+]cc1.c1cc(cc[nH+]1)CC(=O)O
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	4.0075 ± 0.0005 Å
b	16.375 ± 0.002 Å
c	16.191 ± 0.002 Å
α	90°
β	90.063 ± 0.011°
γ	90°
Cell volume	1062.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Synchrotron
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.	7007374.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007374.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007374.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007374.cif