Crystallography Open Database

Information card for entry 1512741

Preview

Coordinates	1512741.cif

Structure parameters

Formula	C36 H32 Cd N6 Ni2 O4 S2
Calculated formula	C36 H32 Cd N6 Ni2 O4 S2
SMILES	[Cd]12(N=C=S)(N=C=S)([O]3[Ni]45[N](=Cc6c3cccc6)CCC[N]4=Cc3ccccc3[O]15)[O]1[Ni]34[N](=Cc5c1cccc5)CCC[N]3=Cc1ccccc1[O]24
Title of publication	Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a salicylaldimine ligand with thiocyanate, cyanate and azide ions: Isolation of a pair of polymorphs with thiocyanate ion
Authors of publication	Lakshmi Kanta Das; Michael G.B. Drew; Ashutosh Ghosh
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	247 - 254
a	11.0391 ± 0.0003 Å
b	16.4365 ± 0.0004 Å
c	19.2764 ± 0.0005 Å
α	90°
β	90.517 ± 0.002°
γ	90°
Cell volume	3497.45 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0985
Residual factor for significantly intense reflections	0.09
Weighted residual factors for significantly intense reflections	0.2412
Weighted residual factors for all reflections included in the refinement	0.2526
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1512741.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1512741.cif
90816	2013-11-18	cif/ Adding structures of 1512741 via cif-deposit CGI script.	1512741.cif