Crystallography Open Database

Information card for entry 1543907

Preview

Coordinates	1543907.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(18-crown-6)K]2[Co(dmit)2]
Formula	C46 H80 Co K2 O16 S10
Calculated formula	C46 H79 Co K2 O16 S10
SMILES	[Co]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([O]1CCCC1)[O]1CCCC1
Title of publication	Transformation of the coordination complex [Co(C3S5)2]2−from a molecular magnet to a potential qubit
Authors of publication	Fataftah, Majed S.; Coste, Scott C.; Vlaisavljevich, Bess; Zadrozny, Joseph M.; Freedman, Danna E.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	6160
a	9.8761 ± 0.0016 Å
b	17.519 ± 0.003 Å
c	37.155 ± 0.006 Å
α	90°
β	92.211 ± 0.005°
γ	90°
Cell volume	6423.7 ± 1.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.88 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1324
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2647
Weighted residual factors for all reflections included in the refinement	0.3075
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1543907.cif
185847	2016-08-17	cif/ Adding structures of 1543905, 1543906, 1543907 via cif-deposit CGI script.	1543907.cif