Crystallography Open Database

Information card for entry 7039959

Preview

Coordinates	7039959.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aqua-(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O')zinc(ii) diperchlorate
Formula	C19 H21 Cl2 N3 O11 Zn
Calculated formula	C19 H21 Cl2 N3 O11 Zn
SMILES	[Zn]1234([O](Cc5[n]2cccc5)Cc2[n]3c(ccc2)C[O]1Cc1[n]4cccc1)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Contrasting coordination behavior of Group 12 perchlorate salts with an acyclic N3O2 donor ligand by X-ray crystallography and (1)H NMR.
Authors of publication	Tice, Daniel B.; Pike, Robert D.; Bebout, Deborah C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12871 - 12883
a	12.7292 ± 0.0002 Å
b	12.9161 ± 0.0002 Å
c	14.7031 ± 0.0003 Å
α	90°
β	108.651 ± 0.0007°
γ	90°
Cell volume	2290.4 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.027
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186427 (current)	2016-09-10	cif/ Updating files of 7039959, 7039960, 7039961, 7039962 Original log message: Adding full bibliography for 7039959--7039962.cif.	7039959.cif
184571	2016-07-21	cif/ Adding structures of 7039959, 7039960, 7039961, 7039962 via cif-deposit CGI script.	7039959.cif