Crystallography Open Database

Information card for entry 4348200

Preview

Coordinates	4348200.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H22 N12 O6 S4 Zn
Calculated formula	C8 H22 N12 O6 S4 Zn
SMILES	C(N)(N)=[S][Zn]([S]=C(N)N)([S]=C(N)N)[S]=C(N)N.C(#N)C.N(=O)(=O)[O-].C(#N)C.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	18.721 ± 0.008 Å
b	10.223 ± 0.004 Å
c	12.798 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2449.3 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0693
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	0.906
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232821 (current)	2019-11-23	cif/ Adding structures of 4348200 via cif-deposit CGI script.	4348200.cif