Crystallography Open Database

Information card for entry 4511998

4511997 << 4511998 >> 4511999

Preview

Coordinates	4511998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Br6 N6 O2 Re
Calculated formula	C16 H20 Br6 N6 O2 Re
SMILES	C(OC)n1c2c(cccc2)[nH+]n1.Br[Re](Br)(Br)(Br)([Br-])[Br-].c12ccccc1n(COC)n[nH+]2
Title of publication	Self-Assembly of the Hexabromorhenate(IV) Anion with Protonated Benzotriazoles: X-ray Structure and Magnetic Properties
Authors of publication	Martínez-Lillo, José; Kong, John; Julve, Miguel; Brechin, Euan K.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5985
a	8.1914 ± 0.0003 Å
b	8.8446 ± 0.0003 Å
c	9.7565 ± 0.0003 Å
α	69.846 ± 0.003°
β	71.273 ± 0.003°
γ	82.038 ± 0.003°
Cell volume	628.13 ± 0.04 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
179666 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19.	4511998.cif
126839	2014-11-11	cif/ Updating files of 4511997, 4511998 Original log message: Adding full bibliography for 4511997--4511998.cif.	4511998.cif
124155	2014-09-24	cif/ Adding structures of 4511998 via cif-deposit CGI script.	4511998.cif