Crystallography Open Database

Information card for entry 7211361

Preview

Coordinates	7211361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Cl4 N16 S4 Zn2
Calculated formula	C42 H48 Cl4 N16 S4 Zn2
SMILES	Cl[Zn]1(Cl)[n]2c(cn(CCCCCn3n[n](c(c3)CSc3ncccc3)[Zn]([n]3c(cn(CCCCCn4n[n]1c(c4)CSc1ncccc1)n3)CSc1ccccn1)(Cl)Cl)n2)CSc1ccccn1
Title of publication	Tuning the Zn(ii) coordination assembly by adjusting the spacers of 2-pyridylthiomethyl functionalized 1,2,3-triazoles
Authors of publication	Jiang, Lu; Wang, Zhe; Bai, Shi-Qiang; Hor, T. S. Andy
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	48
Pages of publication	10451
a	11.1507 ± 0.0015 Å
b	16.62 ± 0.002 Å
c	14.0288 ± 0.0019 Å
α	90°
β	107.922 ± 0.003°
γ	90°
Cell volume	2473.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0418
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180444 (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 7/21/13.	7211361.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 {}'	7211361.cif
91444	2013-12-13	cif/ Adding structures of 7211358, 7211359, 7211360, 7211361, 7211362, 7211363 via cif-deposit CGI script.	7211361.cif