Crystallography Open Database

Information card for entry 1513040

Preview

Coordinates	1513040.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2,2':6',2''-terpyridinium tetrachlorozincate(II)
Formula	C18 H16 Cl4 N2 O2 Zn
Calculated formula	C18 H16 Cl4 N2 O2 Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12
Title of publication	Gas-phase CT-stabilized Ag(I) and Zn(II) metal-organic complexesexperimental vs. theoretical study
Authors of publication	Lamshöft, Marc; Storp, Jürgen; Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Polyhedron
Year of publication	2011
Journal volume	30
Pages of publication	2564
a	15.177 ± 0.01 Å
b	8.099 ± 0.005 Å
c	16.636 ± 0.01 Å
α	90°
β	91.48 ± 0.03°
γ	90°
Cell volume	2044 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0966
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1862
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513040.cif
91876	2013-12-18	cif/1/51/30/ Fixing bibliographies for CIFs 1513033-1513041: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	1513040.cif
91368	2013-12-13	cif/ Adding structures of 1513040 via cif-deposit CGI script.	1513040.cif