Crystallography Open Database

Information card for entry 7011709

Preview

Coordinates	7011709.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis[(S,S)-1,2-bis (1H-benzimidazol-2-yl) -1,2- ethanediol] copper(II) diperchlorate
Formula	C73 H70 Cl6 Cu2 N20 O24
Calculated formula	C73 H50 Cl6 Cu2 N20 O24
SMILES	[Cu]1234([OH][C@H]([C@@H](O)c5[n]1c1ccccc1[nH]5)c1[n]2c2ccccc2[nH]1)[OH][C@H]([C@@H](O)c1[n]3c2ccccc2[nH]1)c1[n]4c2ccccc2[nH]1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].C(Cl)Cl.N#CC.N#CC
Title of publication	1,2-Bis(2-benzimidazolyl)-1,2-ethanediol, a chiral, tridentate, facially coordinating ligand
Authors of publication	Katharina Isele; Vanessa Broughton; Craig J. Matthews; Alan F. Williams; Gérald Bernardinelli; Patrick Franz; Silvio Decurtins
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	20
Pages of publication	3899 - 3905
a	11.296 ± 0.001 Å
b	12.335 ± 0.001 Å
c	16.357 ± 0.001 Å
α	70.279 ± 0.005°
β	77.976 ± 0.005°
γ	76.047 ± 0.006°
Cell volume	2061.9 ± 0.3 Å³
Cell temperature	200 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	2.7
Diffraction radiation wavelength	1.54183 Å
Diffraction radiation type	CuKα
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.	7011709.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 {}'	7011709.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011709.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011709.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.	7011709.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011709.cif