Crystallography Open Database

Information card for entry 2241282

Preview

Structure parameters

Common name	brocr01
Chemical name	Tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[bromidorhenium(III)]
Formula	C16 H28 Br2 O8 Re2
Calculated formula	C16 H28 Br2 O8 Re2
SMILES	C1(CCC)=[O][Re]234([O]=C(CCC)O[Re]4(O1)([O]=C(CCC)O2)([O]=C(CCC)O3)Br)Br
Title of publication	The crystal structures of tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[bromidorhenium(III)] and tetrakis(μ-<i>n</i>-butyrato-κ^2^<i>O</i>:<i>O</i>')bis[chloridorhenium(III)] acetonitrile disolvate
Authors of publication	Reed, Carly R.; Brennessel, William W.
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	1480 - 1484
a	6.6833 ± 0.0005 Å
b	12.2817 ± 0.001 Å
c	14.6134 ± 0.0012 Å
α	90°
β	100.538 ± 0.0016°
γ	90°
Cell volume	1179.27 ± 0.16 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0465
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241282.cif 2241282.hkl
170167	2015-11-07	cif/ hkl/ Adding structures of 2241282, 2241283 via cif-deposit CGI script.	2241282.cif 2241282.hkl