Crystallography Open Database

Information card for entry 4348202

Preview

Coordinates	4348202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H16 Co N10 O7 S4
Calculated formula	C4 H18 Co N10 O7 S4
SMILES	[Co]([S]=C(N)N)([S]=C(N)N)([S]=C(N)N)[S]=C(N)N.O=N(=O)[O-].O=N(=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	17.38 ± 0.004 Å
b	11.675 ± 0.002 Å
c	9.717 ± 0.0019 Å
α	90°
β	101.83 ± 0.03°
γ	90°
Cell volume	1929.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
232823 (current)	2019-11-23	cif/ Adding structures of 4348202 via cif-deposit CGI script.	4348202.cif