Crystallography Open Database

Information card for entry 1512743

Preview

Coordinates	1512743.cif

Structure parameters

Formula	C34 H32 Cd N10 Ni2 O4
Calculated formula	C34 H32 Cd N10 Ni2 O4
SMILES	N#N=N[Cd]12(N=N#N)([O]3[Ni]45[O]1c1ccccc1C=[N]4CCC[N]5=Cc1c3cccc1)[O]1[Ni]34[O]2c2ccccc2C=[N]3CCC[N]4=Cc2c1cccc2
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	9.8995 ± 0.0004 Å
b	12.0305 ± 0.0006 Å
c	14.0228 ± 0.0006 Å
α	89.238 ± 0.002°
β	79.42 ± 0.002°
γ	89.455 ± 0.002°
Cell volume	1641.48 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0838
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	0.864
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512743.cif
90818	2013-11-18	cif/ Adding structures of 1512743 via cif-deposit CGI script.	1512743.cif