Crystallography Open Database

Information card for entry 7217165

Preview

Coordinates	7217165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H63 Cl Cu2 N2 P4 S2
Calculated formula	C76 H63 Cl Cu2 N2 P4 S2
SMILES	[Cu]1([Cl][Cu]([S]=c2[nH]c(S1)ccn2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Coordination variability of CuIin multidonor heterocyclic thioamides: synthesis, crystal structures, luminescent properties and ESI-mass studies of complexes
Authors of publication	Lobana, Tarlok S.; Sandhu, Amanpreet K.; Sultana, Razia; Castineiras, Alfonso; Butcher, Ray J.; Jasinski, Jerry P.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	58
Pages of publication	30511
a	17.6065 ± 0.0005 Å
b	18.9904 ± 0.0006 Å
c	22.8262 ± 0.0007 Å
α	66.994 ± 0.003°
β	69.512 ± 0.003°
γ	81.169 ± 0.003°
Cell volume	6579.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1037
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180502 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71.	7217165.cif
120527	2014-07-17	cif/ Adding structures of 7217161, 7217162, 7217163, 7217164, 7217165, 7217166, 7217167, 7217168 via cif-deposit CGI script.	7217165.cif