Crystallography Open Database

Information card for entry 7039960

Preview

Coordinates	7039960.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aqua-(perchlorato-O)(2,6-bis(2-pyridylmethoxymethyl)pyridine-N,N',N'',O,O') cadmium(ii) perchlorate
Formula	C19 H21 Cd Cl2 N3 O11
Calculated formula	C19 H21 Cd Cl2 N3 O11
SMILES	[Cd]1234([O](Cc5[n]2cccc5)Cc2[n]3c(ccc2)C[O]1Cc1[n]4cccc1)(OCl(=O)(=O)=O)[OH2].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	12.0993 ± 0.0002 Å
b	13.5151 ± 0.0002 Å
c	28.9842 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4739.59 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0239
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	7039960.cif
184571	2016-07-21	cif/ Adding structures of 7039959, 7039960, 7039961, 7039962 via cif-deposit CGI script.	7039960.cif