Crystallography Open Database

Information card for entry 7027623

Preview

Coordinates	7027623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N2 O5 Re
Calculated formula	C13 H11 N2 O5 Re
SMILES	[Re]12(OC(=O)c3[n]1cccc3)(OC(=O)c1[n]2cccc1)(=O)C
Title of publication	Synthesis, structural characterization and catalytic properties of a novel monomeric rhenium(V)methyl(oxo)bis(η2-picolinato) complex: [CH3Re(O)(pic)2] †
Authors of publication	Deloffre, Alexis; Halut, Sabine; Salles, Laurent; Brégeault, Jean-Marie; Gregorio, José Ribeiro; Denise, Bernard; Rudler, Henri
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	17
Pages of publication	2897
a	28.339 ± 0.007 Å
b	7.07 ± 0.003 Å
c	15.124 ± 0.003 Å
α	90°
β	111.75 ± 0.02°
γ	90°
Cell volume	2814.5 ± 1.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0392
Goodness-of-fit parameter for significantly intense reflections	1.0467
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	7027623.cif
209500	2018-08-09	cif/7/ Updating space group information in entries 7027623, 7217101.	7027623.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027623.cif
95555	2014-01-28	cif/ Adding structures of 7027623 via cif-deposit CGI script.	7027623.cif