Crystallography Open Database

Information card for entry 4348214

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Coordinates	4348214.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H160 Cl4 N16 O16 S8 Zn2
Calculated formula	C72 H160 Cl4 N16 O16 S8 Zn2
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	12.8924 ± 0.0004 Å
b	19.8431 ± 0.0006 Å
c	20.7826 ± 0.0006 Å
α	82.912 ± 0.003°
β	81.025 ± 0.003°
γ	89.725 ± 0.002°
Cell volume	5210.9 ± 0.3 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	0.074
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	1.198
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
232831 (current)	2019-11-23	cif/ Adding structures of 4348214 via cif-deposit CGI script.	4348214.cif