Crystallography Open Database

Information card for entry 4112077

4112076 << 4112077 >> 4112078

Preview

Coordinates	4112077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 Ni O4 S2 W
Calculated formula	C13 H18 N2 Ni O4 S2 W
SMILES	C(#[O])[W]1(C#[O])(C#[O])(C#[O])[S]2CC[N]34CC[N]5(CC[S]1[Ni]245)CCC3
Title of publication	Characterization of Steric and Electronic Properties of NiN2S2 Complexes as S-Donor Metallodithiolate Ligands
Authors of publication	Marilyn V. Rampersad; Stephen P. Jeffery; Melissa L. Golden; Jonghyuk Lee; Joseph H. Reibenspies; Donald J. Darensbourg; Marcetta Y. Darensbourg
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17323 - 17334
a	12.721 ± 0.005 Å
b	12.151 ± 0.005 Å
c	10.959 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1694 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1781
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112077.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112077.cif
63697	2012-08-06	cif/ Adding structures of 4112077 via cif-deposit CGI script.	4112077.cif