Crystallography Open Database

Information card for entry 4513008

Preview

Coordinates	4513008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H16 Br6 N4 O4 Re
Calculated formula	C6 H16 Br6 N4 O4 Re
SMILES	c1c[nH+]c([nH]1)c1[nH]cc[nH+]1.Br[Re](Br)(Br)(Br)([Br-])[Br-].O.O.O.O
Title of publication	Effect of Protonated Organic Cations and Anion−π Interactions on the Magnetic Behavior of Hexabromorhenate(IV) Salts
Authors of publication	Martínez-Lillo, José; Pedersen, Anders H.; Faus, Juan; Julve, Miguel; Brechin, Euan K.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	6
Pages of publication	2598
a	8.2613 ± 0.0005 Å
b	8.3131 ± 0.0005 Å
c	8.3431 ± 0.0005 Å
α	108.544 ± 0.005°
β	111.239 ± 0.006°
γ	99.162 ± 0.005°
Cell volume	481.3 ± 0.06 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120 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	0.0261
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0515
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
138060 (current)	2015-06-05	cif/ Updating files of 4513007, 4513008 Original log message: Adding full bibliography for 4513007--4513008.cif.	4513008.cif
136713	2015-05-18	cif/ Adding structures of 4513008 via cif-deposit CGI script.	4513008.cif