Crystallography Open Database

Information card for entry 4511997

4511996 << 4511997 >> 4511998

Preview

Coordinates	4511997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Br6 N6 Re
Calculated formula	C12 H12 Br6 N6 Re
SMILES	c12ccccc1[nH]n[nH+]2.[Re](Br)(Br)(Br)(Br)([Br-])[Br-].c12ccccc1[nH]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	7.3551 ± 0.0002 Å
b	8.0853 ± 0.0003 Å
c	8.6347 ± 0.0003 Å
α	86.985 ± 0.003°
β	77.629 ± 0.003°
γ	84.01 ± 0.003°
Cell volume	498.59 ± 0.03 Å³
Cell temperature	286.8 ± 0.1 K
Ambient diffraction temperature	286.8 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0471
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4511997.cif
126839	2014-11-11	cif/ Updating files of 4511997, 4511998 Original log message: Adding full bibliography for 4511997--4511998.cif.	4511997.cif
124154	2014-09-24	cif/ Adding structures of 4511997 via cif-deposit CGI script.	4511997.cif