Crystallography Open Database

Information card for entry 1513035

Preview

Coordinates	1513035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 Cl4 N10 O4 Zn
Calculated formula	C10 H16 Cl4 N10 O4 Zn
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[nH]1c2nc(N)[nH]c(=O)c2[nH+]c1.[nH]1c2nc(N)[nH]c(=O)c2[nH+]c1.O.O
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	12.817 ± 0.002 Å
b	19.633 ± 0.003 Å
c	8.0457 ± 0.0013 Å
α	90°
β	95.544 ± 0.005°
γ	90°
Cell volume	2015.1 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0402
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.264
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.	1513035.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.	1513035.cif
91363	2013-12-13	cif/ Adding structures of 1513035 via cif-deposit CGI script.	1513035.cif