Crystallography Open Database

Information card for entry 4121143

Preview

Coordinates	4121143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H76 F3 Fe2 N18 O3 S
Calculated formula	C71 H64 F3 Fe2 N14 O3 S
Title of publication	An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record Magnetic Exchange Coupling
Authors of publication	Ie-Rang Jeon; Jesse G. Park; Dianne J. Xiao; T. David Harris
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16845 - 16848
a	35.9492 ± 0.0008 Å
b	35.9492 ± 0.0008 Å
c	14.0374 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	15710.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0799
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121143.cif
107318	2014-03-18	cif/ Adding structures of 4121143 via cif-deposit CGI script.	4121143.cif