Crystallography Open Database

Information card for entry 1558042

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Coordinates	1558042.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate
Formula	C7 H18 Co F3 N5 O6 S2
Calculated formula	C7 Co F3 N5 O6 S2
SMILES	[Co]123(OC(=O)C(=S)[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.S(=O)(=O)([O-])C(F)(F)F.O
Title of publication	The Crystal Structures of rac-Bis(1,2-ethanediamine)(2-thiooxamato-N,O)cobalt(III) Trifluoromethanesulfonate Monohydrate at 110 and 296 K and Their Relation to the Reversible Phase Transition at 155 K
Authors of publication	Grondahl, Lisbeth; Hammershoi, Anders; Larsen, Sine
Journal of publication	Acta Chemica Scandinavica
Year of publication	1995
Journal volume	49
Pages of publication	792 - 799
a	6.1509 ± 0.0013 Å
b	14.872 ± 0.002 Å
c	17.421 ± 0.003 Å
α	90°
β	93.71 ± 0.02°
γ	90°
Cell volume	1590.3 ± 0.5 Å³
Ambient diffraction temperature	105 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 significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.043
Goodness-of-fit parameter for all reflections included in the refinement	1.23
Diffraction radiation probe	x-ray
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
251942 (current)	2020-05-11	cif/ Adding structures of 1558042 via cif-deposit CGI script.	1558042.cif