Crystallography Open Database

Information card for entry 2238604

Preview

Coordinates	2238604.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	μ-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-μ-hydroxido-bis[(thiocyanato-κ<i>N</i>)copper(II)]
Formula	C21 H32 Cu2 N6 O2 S2
Calculated formula	C21 H32 Cu2 N6 O2 S2
SMILES	c12c3cc(cc1C=[N]1CCC[N](C)(C)[Cu]41(N=C=S)[O]2[Cu]1([N](=C3)CCC[N]1(C)C)(N=C=S)[OH]4)C
Title of publication	μ-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-μ-hydroxido-bis[(thiocyanato-κ<i>N</i>)copper(II)]
Authors of publication	Meera, M. G.; Selvaraj, P. Kamatchi; Viswanathan, B.; Ramkumar, V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m542 - m543
a	11.9706 ± 0.0005 Å
b	13.7518 ± 0.0007 Å
c	16.9887 ± 0.0008 Å
α	90°
β	109.396 ± 0.002°
γ	90°
Cell volume	2637.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0478
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
176798 (current)	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238604.cif
89538	2013-11-06	cif/ Adding structures of 2238604 via cif-deposit CGI script.	2238604.cif