Crystallography Open Database

Information card for entry 7008804

Preview

Coordinates	7008804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 N2 O4 P Re S
Calculated formula	C34 H28 N2 O4 P Re S
SMILES	[Re]123(SCC(=O)N2CC(=O)N3c2ccccc2O1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and structural characterization of new oxorhenium and oxotechnetium complexes with XN2S-tetradentate semi-rigid ligands (X = O, S, N)
Authors of publication	Le Gal, Julien; Tisato, Francesco; Bandoli, Giuliano; Gressier, Marie; Jaud, Joël; Michaud, Sandra; Dartiguenave, Michèle; Benoist, Eric
Journal of publication	Dalton Transactions
Year of publication	2005
Journal issue	23
Pages of publication	3800
a	9.6 ± 0.004 Å
b	14.588 ± 0.003 Å
c	21.525 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3014.5 ± 1.9 Å³
Cell temperature	298 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.107
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7008804.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008804.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008804.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.	7008804.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008804.cif