Crystallography Open Database

Information card for entry 4300116

Preview

Coordinates	4300116.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-(mu!2$-Oxo)-bis[dichloro-(1,5,6-trimethylbenzimidazole)-(pyridine) -oxo-rhenium(v)]
Formula	C30 H34 Cl4 N6 O3 Re2
Calculated formula	C30 H34 Cl4 N6 O3 Re2
SMILES	c1cccc[n]1[Re]([n]1cn(c2c1cc(c(c2)C)C)C)(O[Re]([n]1ccccc1)([n]1cn(c2c1cc(c(c2)C)C)C)(=O)(Cl)Cl)(=O)(Cl)Cl
Title of publication	Understanding the Orientation and Dynamic Motion of Planar Heterocyclic N-Donor Ligands by Exploiting the Symmetry Properties of Mixed-Ligand μ-Oxorhenium(V) Dinuclear Complexes [ReOCl2(L)(L')]-O-[ReOCl2(L)(L')]: A Combined X-ray Structural and Dynamic NMR Investigation
Authors of publication	Enzo Alessio; Ennio Zangrando; Elisabetta Iengo; Michela Macchi; Patricia A. Marzilli; Luigi G. Marzilli
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	294 - 303
a	14.384 ± 0.004 Å
b	10.265 ± 0.005 Å
c	23.571 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3480 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1816
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for all reflections	0.0965
Weighted residual factors for significantly intense reflections	0.0831
Goodness-of-fit parameter for all reflections	0.836
Goodness-of-fit parameter for significantly intense reflections	1.154
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
134621 (current)	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4300116.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300116.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300116.cif
19557	2011-05-18	cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files	4300116.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300116.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300116.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300116.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300116.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300116.cif