Crystallography Open Database

Information card for entry 4348204

Preview

Coordinates	4348204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H48 Cl2 Co N8 O8 S4
Calculated formula	C20 H48 Cl2 Co N8 O8 S4
SMILES	[Co]([S]=C(N(C)C)N(C)C)([S]=C(N(C)C)N(C)C)([S]=C(N(C)C)N(C)C)[S]=C(N(C)C)N(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?
Authors of publication	Vaidya, Shefali; Tewary, Subrata; Singh, Saurabh Kumar; Langley, Stuart K.; Murray, Keith S.; Lan, Yanhua; Wernsdorfer, Wolfgang; Rajaraman, Gopalan; Shanmugam, Maheswaran
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9564 - 9578
a	11.0016 ± 0.0017 Å
b	11.0693 ± 0.0019 Å
c	30.045 ± 0.005 Å
α	90°
β	99.965 ± 0.004°
γ	90°
Cell volume	3603.7 ± 1 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
232825 (current)	2019-11-23	cif/ Adding structures of 4348204 via cif-deposit CGI script.	4348204.cif