Crystallography Open Database

Information card for entry 7023647

Preview

Coordinates	7023647.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(1,2-diaminoethane)copper(II) trifluoromethanesulfonate
Formula	C6 H16 Cu F6 N4 O6 S2
Calculated formula	C6 H16 Cu F6 N4 O6 S2
SMILES	[Cu]12(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)([NH2]CC[NH2]1)[NH2]CC[NH2]2
Title of publication	Structure, EPR/ENDOR and DFT characterisation of a [Cu(II)(en)2](OTf)2 complex.
Authors of publication	Carter, Emma; Hazeland, E. Louise; Murphy, Damien M.; Ward, Benjamin D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	42
Pages of publication	15088 - 15096
a	16.7332 ± 0.0006 Å
b	10.315 ± 0.0004 Å
c	20.3164 ± 0.0014 Å
α	90°
β	101.664 ± 0.007°
γ	90°
Cell volume	3434.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0301
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
179941 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/36.	7023647.cif
90594	2013-11-18	cif/ Adding structures of 7023647 via cif-deposit CGI script.	7023647.cif