Crystallography Open Database

Information card for entry 4311194

Preview

Coordinates	4311194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N2 O6 Re
Calculated formula	C18 H16 Cl N2 O6 Re
SMILES	[Re]12([N]3=C(OCC3)c3c(O1)cccc3)(N(C(=O)c1c(O2)cccc1)CCCl)(=O)=O
Title of publication	Multielectron Atom Transfer Reactions of Perchlorate and Other Substrates Catalyzed by Rhenium Oxazoline and Thiazoline Complexes: Reaction Kinetics, Mechanisms, and Density Functional Theory Calculations
Authors of publication	Lee D. McPherson; Markus Drees; Saeed I. Khan; Thomas Strassner; Mahdi M. Abu-Omar
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	4036 - 4050
a	9.3884 ± 0.0014 Å
b	9.9732 ± 0.0015 Å
c	10.9684 ± 0.0016 Å
α	101.743 ± 0.002°
β	111.077 ± 0.002°
γ	103.221 ± 0.003°
Cell volume	885.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0231
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
179150 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/11.	4311194.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311194.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311194.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311194.cif
2686	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311194 via cif-deposit CGI script.	4311194.cif