Crystallography Open Database

Information card for entry 7050884

Preview

Coordinates	7050884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H54 Cl Cu2 N7 O12
Calculated formula	C68 H54 Cl Cu2 N7 O12
SMILES	[Cu]123([n]4cccc5ccc6cccn3c6c45)[O]([Cu]3([n]4cccc5ccc6cccn3c6c45)([O]1C(=O)Cn1c3ccccc3c3ccccc13)[O]=C(O2)Cn1c2ccccc2c2ccccc12)C(=O)Cn1c2ccccc2c2ccccc12.Cl(=O)(=O)(=O)[O-].O.C(C)O
Title of publication	Structural diversity and properties of a series of dinuclear and mononuclear copper(ii) and copper(i) carboxylato complexes
Authors of publication	Tian, Yu-Peng; Zhang, Xuan-Jun; Wu, Jie-Ying; Fun, Hoong-Kun; Jiang, Min-Hua; Xu, Zhi-Qiang; Usman, Anwar; Chantrapromma, Suchada; Thompson, Laurence K.
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	10
Pages of publication	1468
a	14.2574 ± 0.0004 Å
b	24.8155 ± 0.0007 Å
c	21.5853 ± 0.0005 Å
α	90°
β	129.63 ± 0.001°
γ	90°
Cell volume	5881.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.214
Residual factor for significantly intense reflections	0.1057
Weighted residual factors for significantly intense reflections	0.2616
Weighted residual factors for all reflections included in the refinement	0.3068
Goodness-of-fit parameter for all reflections included in the refinement	0.886
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050884.cif
180062	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 7/05/08.	7050884.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050884.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050884.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	7050884.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.	7050884.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.	7050884.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.	7050884.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/'	7050884.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050884.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.	7050884.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)	7050884.cif