Crystallography Open Database

Information card for entry 4348206

Preview

Coordinates	4348206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H80 Cl2 Co N8 O8 S4
Calculated formula	C36 H80 Cl2 Co N8 O8 S4
SMILES	[Co]([S]=C(NCCCC)NCCCC)([S]=C(NCCCC)NCCCC)([S]=C(NCCCC)NCCCC)[S]=C(NCCCC)NCCCC.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	9.872 ± 0.002 Å
b	12.827 ± 0.003 Å
c	21.942 ± 0.006 Å
α	89.409 ± 0.001°
β	79.215 ± 0.007°
γ	70.307 ± 0.006°
Cell volume	2565.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1102
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1814
Weighted residual factors for all reflections included in the refinement	0.1998
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
232827 (current)	2019-11-23	cif/ Adding structures of 4348206 via cif-deposit CGI script.	4348206.cif