Crystallography Open Database

Information card for entry 1547954

Preview

Coordinates	1547954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Br4 N4 Re
Calculated formula	C8 H6 Br4 N4 Re
SMILES	[Re]1(Br)(Br)(Br)(Br)[n]2cccnc2c2nccc[n]12
Title of publication	Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
Authors of publication	Christopher H. Woodall; Gavin A. Craig; Alessandro Prescimone; Martin Misek; Joan Cano; Juan Faus; Michael R. Probert; Simon Parsons; Stephen Moggach; Jose Martinez-Lillo; Mark Murrie; Konstantin V. Kamenev; Euan K. Brechin
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	7
Pages of publication	13870
a	8.9159 ± 0.0005 Å
b	12.7935 ± 0.0006 Å
c	10.4016 ± 0.0005 Å
α	90°
β	91.208 ± 0.004°
γ	90°
Cell volume	1186.2 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
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
203043 (current)	2017-11-10	cif/ Adding structures of 1547954 via cif-deposit CGI script.	1547954.cif