Crystallography Open Database

Information card for entry 7051039

Preview

Coordinates	7051039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 Cl Cu N2 O4 P2
Calculated formula	C45 H40 Cl Cu N2 O4 P2
SMILES	[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[N]1C(N=C2C=CC=CC=12)(C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	First structurally characterised metal complex of a 2H-benzimidazole derivative. Copper mediated synthesis of 2,2-dimethyl-2H-benzimidazole from 1,2-phenylenediamine and acetone
Authors of publication	Hati, Sanchita; Patra, Goutam K.; Naskar, Jnan P.; Drew, Michael G. B.; Datta, Dipankar
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	2
Pages of publication	218
a	39.72 ± 0.04 Å
b	10.198 ± 0.013 Å
c	24.59 ± 0.03 Å
α	90°
β	123.777 ± 0.01°
γ	90°
Cell volume	8279 ± 17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180064 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/10.	7051039.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.	7051039.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051039.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051039.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051039.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.	7051039.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7051039.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/'	7051039.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051039.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.	7051039.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)	7051039.cif