Crystallography Open Database

Information card for entry 4348209

Preview

Coordinates	4348209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.5 H78.5 Cl2 Co N8 O8.38 S4
Calculated formula	C69.5 H78.5 Cl2 Co N8 O8.375 S4
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	12.68 ± 0.003 Å
b	21.788 ± 0.004 Å
c	26.086 ± 0.004 Å
α	84.313 ± 0.007°
β	83.401 ± 0.013°
γ	87.921 ± 0.015°
Cell volume	7122 ± 2 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	0.0865
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1931
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232829 (current)	2019-11-23	cif/ Adding structures of 4348209 via cif-deposit CGI script.	4348209.cif