Crystallography Open Database

Information card for entry 4515163

Preview

Coordinates	4515163.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Copper(II) Barium(II) dimethoxysalen
Formula	C36 H36 Ba Cu2 N6 O14
Calculated formula	C36 H36 Ba Cu2 N6 O14
SMILES	C[O]1c2c3c(C=[N]4CC[N]5=Cc6cccc7c6[O]6[Ba]89%10%11%121([O]3[Cu]456)([O]7C)([O](C)c1c3c(C=[N]4CC[N]5=Cc6cccc(c6[O]9[Cu]45[O]83)[O]%10C)ccc1)([O]=N(=O)O%11)ON(=[O]%12)=O)ccc2
Title of publication	Compartmentalization of Alkaline-Earth Metals in Salen-Type Cu- and Ni-Complexes in Solution and in the Solid State.
Authors of publication	Finelli, Alba; Hérault, Nelly; Crochet, Aurélien; Fromm, Katharina M.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	6
Pages of publication	10231 - 10242
a	11.6329 ± 0.0005 Å
b	16.1304 ± 0.0007 Å
c	23.2105 ± 0.0011 Å
α	79.04 ± 0.004°
β	87.041 ± 0.004°
γ	89.654 ± 0.004°
Cell volume	4270.1 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	0.929
Diffraction radiation probe	x-ray
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4515163.cif
220265	2019-10-28	cif/ Adding structures of 4515163 via cif-deposit CGI script.	4515163.cif