Crystallography Open Database

Information card for entry 4515167

Preview

Coordinates	4515167.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Nickel(II) Calcium(II) dimethoxysalen
Formula	C18 H20 Ca N4 Ni O11
Calculated formula	C18 H20 Ca N4 Ni O11
SMILES	C[O]1c2c3c(C=[N]4CC[N]5=Cc6cccc7c6[O]6[Ca]81(ON(=[O]8)=O)([O]3[Ni]456)([O]7C)(ON(=O)=O)[OH2])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	8.4758 ± 0.0004 Å
b	11.105 ± 0.0004 Å
c	22.9166 ± 0.0011 Å
α	90°
β	99.045 ± 0.004°
γ	90°
Cell volume	2130.17 ± 0.16 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
220269 (current)	2019-10-28	cif/ Adding structures of 4515167 via cif-deposit CGI script.	4515167.cif