Crystallography Open Database

Information card for entry 1513041

Preview

Coordinates	1513041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H15 Cl4 N2 O Zn
Calculated formula	C6 H15 Cl4 N2 O Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].C1OCC[NH+](C1)CC[NH3+]
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	6.6353 ± 0.0011 Å
b	13.732 ± 0.002 Å
c	14.173 ± 0.002 Å
α	90°
β	91 ± 0.005°
γ	90°
Cell volume	1291.2 ± 0.3 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 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	0.0463
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513041.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.	1513041.cif
91369	2013-12-13	cif/ Adding structures of 1513041 via cif-deposit CGI script.	1513041.cif