Crystallography Open Database

Information card for entry 8103132

Preview

Coordinates	8103132.cif

Structure parameters

Chemical name	bis(1,10-phenanthroline-κ^2^N,N') (malonato-κ^2^O^1^,O^3^)zinc(II) pentahydrate
Formula	C27 H28 N4 O9 Zn
Calculated formula	C27 H28 N4 O9 Zn
SMILES	c1ccc2ccc3ccc[n]4c3c2[n]1[Zn]124([n]3cccc4ccc5ccc[n]1c5c34)OC(=O)CC(=O)O2.O.O.O.O.O
Title of publication	Crystal structure of bis(1,10-phenanthroline-?2N,N')-(malonato-?2O1,O3)zinc(II) pentahydrate, Zn(C12H8N2)2(C3H2O4) · 5H2O
Authors of publication	Xue Nie; Jing-Nian Qu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	343
a	10.3802 ± 0.0015 Å
b	10.58 ± 0.003 Å
c	13.059 ± 0.002 Å
α	84.682 ± 0.002°
β	76.965 ± 0.003°
γ	72.834 ± 0.002°
Cell volume	1334.5 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176728 (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 8.	8103132.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103132.cif
29093	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103132 via cif-deposit CGI script.	8103132.cif