Crystallography Open Database

Information card for entry 4300089

Preview

Coordinates	4300089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl2 Cr3 N12
Calculated formula	C46 H38 Cl2 Cr3 N12
SMILES	[Cr]2345([Cr]6789[Cr](Cl)([n]1c(N6c6[n]2cccc6)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)([n]1c(N8c2[n]4cccc2)cccc1)[n]1c(N9c2[n]5cccc2)cccc1)Cl.c1ccccc1
Title of publication	Linear Trichromium Complexes with Direct Cr to Cr Contacts. 1. Compounds with Cr3(dipyridylamide)42+ Cores
Authors of publication	Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Isabel Pascual
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	748 - 751
a	18.634 ± 0.005 Å
b	29.357 ± 0.017 Å
c	16.142 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8830 ± 6 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for all reflections	0.1366
Weighted residual factors for significantly intense reflections	0.1195
Goodness-of-fit parameter for all reflections	1.137
Goodness-of-fit parameter for significantly intense reflections	1.096
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.	4300089.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4300089.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300089.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300089.cif
19561	2011-05-20	cif/4 Updated CIFs and mysql data for Issue 5 of Inorg. Chem. 2000 files	4300089.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.	4300089.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.	4300089.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/'	4300089.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300089.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.	4300089.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)	4300089.cif