Crystallography Open Database

Information card for entry 4300032

Preview

Coordinates	4300032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 Cl8 N7 O2 Re2
Calculated formula	C30 H25 Cl8 N7 O2 Re2
SMILES	[Re]1(Cl)(Cl)(=O)([n]2c(N=[N]1c1ccc(Cl)cc1)cccc2)O[Re]1(Cl)(Cl)([n]2c(N=[N]1c1ccc(Cl)cc1)cccc2)=Nc1ccc(cc1)C.C(Cl)Cl
Title of publication	Chemistry of the Rhenium-Azopyridine Family: An Oxo Parent and Derivatives Thereof Including a Novel Oxo-Imido Dimer
Authors of publication	Sangeeta Banerjee; Sibaprasad Bhattacharyya; Bimal Kumar Dirghangi; Mahua Menon; Animesh Chakravorty
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	6 - 13
a	12.522 ± 0.006 Å
b	12.857 ± 0.008 Å
c	13.182 ± 0.007 Å
α	67.75 ± 0.04°
β	88.3 ± 0.04°
γ	82.09 ± 0.04°
Cell volume	1944.9 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0708
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for all reflections	0.1287
Weighted residual factors for significantly intense reflections	0.1068
Goodness-of-fit parameter for all reflections	1.053
Goodness-of-fit parameter for significantly intense reflections	1.103
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.	4300032.cif
134621	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.	4300032.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300032.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300032.cif
19559	2011-05-19	cif/4 Another file left behind in previous commits	4300032.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.	4300032.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.	4300032.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/'	4300032.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300032.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.	4300032.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)	4300032.cif