Crystallography Open Database

Information card for entry 7115068

Preview

Coordinates	7115068.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[1,3-benzenedicarboxylate-1,2-bis(4-pyridyl)ethane-zinc(II)] benzene solvate
Formula	C35 H31 N2 O4 Zn
Calculated formula	C35 H31 N2 O4 Zn
Title of publication	Coexisting covalent and noncovalent nets: parallel interpenetration of a puckered rectangular coordination polymer and aromatic noncovalent nets
Authors of publication	Lu, Jianjiang; Moulton, Brian; Zaworotko, Michael J.; Bourne, Susan A.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	9
Pages of publication	861
a	9.6724 ± 0.001 Å
b	20.217 ± 0.002 Å
c	14.9774 ± 0.0015 Å
α	90°
β	93.545 ± 0.002°
γ	90°
Cell volume	2923.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	0.795
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115068.cif
118514	2014-06-30	cif/ Adding structures of 7115068, 7115069, 7115070, 7115071, 7115072, 7115073, 7115074 via cif-deposit CGI script.	7115068.cif