Crystallography Open Database

Information card for entry 1513037

Preview

Coordinates	1513037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Cl2 N2 O4
Calculated formula	C12 H24 Cl2 N2 O4
SMILES	[Cl-].[Cl-].O1CC[N+]2(CC1)CC[N+]1(CC2)CCOCC1.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	7.044 ± 0.007 Å
b	11.936 ± 0.013 Å
c	9.775 ± 0.011 Å
α	90°
β	109.3 ± 0.03°
γ	90°
Cell volume	775.7 ± 1.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.1643
Residual factor for significantly intense reflections	0.1163
Weighted residual factors for significantly intense reflections	0.2307
Weighted residual factors for all reflections included in the refinement	0.2655
Goodness-of-fit parameter for all reflections included in the refinement	0.98
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
186650 (current)	2016-09-20	Fixing some Z values and formulae	1513037.cif
176729	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.	1513037.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.	1513037.cif
91365	2013-12-13	cif/ Adding structures of 1513037 via cif-deposit CGI script.	1513037.cif