Crystallography Open Database

Information card for entry 1512742

Preview

Coordinates	1512742.cif

Structure parameters

Formula	C36 H32 Cd N6 Ni2 O6
Calculated formula	C36 H32 Cd N6 Ni2 O6
SMILES	[Ni]123[O]4[Cd]5([O]3c3ccccc3C=[N]2CCC[N]1=Cc1c4cccc1)([O]1[Ni]23[N](=Cc4c1cccc4)CCC[N]2=Cc1ccccc1[O]53)(N=C=O)N=C=O
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	9.985 ± 0.005 Å
b	11.982 ± 0.005 Å
c	13.895 ± 0.005 Å
α	90.774 ± 0.005°
β	100.15 ± 0.005°
γ	90.465 ± 0.005°
Cell volume	1636.1 ± 1.2 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	0.0531
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1512742.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1512742.cif
90817	2013-11-18	cif/ Adding structures of 1512742 via cif-deposit CGI script.	1512742.cif