Crystallography Open Database

Information card for entry 4311193

Preview

Coordinates	4311193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl N2 O3 Re S2
Calculated formula	C18 H16 Cl N2 O3 Re S2
SMILES	[Re]12(Cl)(Oc3ccccc3C3SCC[N]1=3)(Oc1ccccc1C1SCC[N]2=1)=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	16.3521 ± 0.0018 Å
b	7.6666 ± 0.0008 Å
c	16.5128 ± 0.0018 Å
α	90°
β	111.108 ± 0.002°
γ	90°
Cell volume	1931.2 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	7
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	0.0395
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4311193.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311193.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311193.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.	4311193.cif
2685	2010-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4311193 via cif-deposit CGI script.	4311193.cif