Crystallography Open Database

Information card for entry 1507913

Preview

Coordinates	1507913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 N6 Ni2 S4
Calculated formula	C28 H22 N6 Ni2 S4
SMILES	[Ni]1234[Ni]56([S]2c2c(C=[N]4N=C(S1)Nc1ccccc1)cccc2)SC(Nc1ccccc1)=N[N]6=Cc1ccccc1[S]35
Title of publication	Mono- and di-nuclear nickel(II) complexes with mixed N/S-donor ligands: Syntheses, structures and physical properties
Authors of publication	Panjaa, Anangamohan; Eichhorn, David M
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	391
Pages of publication	88 - 92
a	27.562 ± 0.005 Å
b	7.963 ± 0.003 Å
c	13.303 ± 0.004 Å
α	90°
β	112.298 ± 0.004°
γ	90°
Cell volume	2701.4 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507913.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507913.cif
62459	2012-07-09	cif/ Adding structures of 1507913 via cif-deposit CGI script.	1507913.cif