Crystallography Open Database

Information card for entry 7210293

Preview

Coordinates	7210293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Cu N6 O6 S2
Calculated formula	C8 H12 Cu N6 O6 S2
SMILES	c1(C)n[n]([Cu]23([n]4c(C)sc(C)n4)([O]=N(=O)O2)[O]=N(=O)O3)c(s1)C
Title of publication	Synthesis, structure, and characterization of a series of Ag(i), Cu(ii) and Ni(ii) complexes based on 2,5-dimethyl-1,3,4-thiodiazole
Authors of publication	Liu, Ju Yan; Liu, Zhong Yi; Zhang, Li Jun; Wang, You You; Yang, Pan; Wang, Ying; Ding, Bin; Zhao, Xiao Jun
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	32
Pages of publication	6413
a	6.6152 ± 0.0006 Å
b	15.4671 ± 0.0014 Å
c	8.1921 ± 0.0008 Å
α	90°
β	113.208 ± 0.001°
γ	90°
Cell volume	770.37 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0218
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0548
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180433 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/02.	7210293.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 {}'	7210293.cif
87588	2013-08-27	cif/ Adding structures of 7210289, 7210290, 7210291, 7210292, 7210293, 7210294, 7210295 via cif-deposit CGI script.	7210293.cif