Crystallography Open Database

Information card for entry 7009263

Preview

Coordinates	7009263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Cl2 Cu2 N6 S
Calculated formula	C25 H18 Cl2 Cu2 N6 S
Title of publication	Self-assembled macrocyclic tetranuclear molecular square [Ni(HL)]44+ and molecular rectangle [Cu2Cl2L]2{H2L = bis[phenyl(2-pyridyl)methanone] thiocarbazone}
Authors of publication	He Cheng; Duan Chun-ying; Fang Chen-jie; Liu Yong-jiang; Meng Qing-jin
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2000
Journal issue	7
Pages of publication	1207 - 1212
a	12.142 ± 0.003 Å
b	10.625 ± 0.002 Å
c	19.535 ± 0.006 Å
α	90°
β	90.43 ± 0.02°
γ	90°
Cell volume	2520.1 ± 1.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.185
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for all reflections	0.1519
Weighted residual factors for significantly intense reflections	0.1129
Goodness-of-fit parameter for all reflections	1.028
Goodness-of-fit parameter for significantly intense reflections	1.222
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179796 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/92.	7009263.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.	7009263.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009263.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009263.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.	7009263.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009263.cif