Crystallography Open Database

Information card for entry 1563995

Preview

Coordinates	1563995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cl4 Cu4 N4 O26
Calculated formula	C46 H56 Cl4 Cu4 N4 O26
SMILES	C1CC[N]2=Cc3ccccc3[O]3CC4[O]([Cu]23[OH]1)[Cu]1235[N](=Cc6c([O]1C4)cccc6)CCC[O]2[Cu]1245[N](=Cc5c([O]2CC2[O]1[Cu]16[N](CCC[OH]1)=Cc1ccccc1[O]6C2)cccc5)CCC[O]34.[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	Macrocyclic mononuclear Ni(II) and macroacyclic tetranuclear Cu(II) complexes: Dimerization of binuclear Cu(II) complexes with help of perchlorate anions
Authors of publication	Golbedaghi, Reza; Fausto, Rui; Salehzadeh, Sadegh; Tofani, Manijeh; Safaraabadi, Soraya
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	480
Pages of publication	27 - 32
a	11.12 ± 0.002 Å
b	11.767 ± 0.002 Å
c	12.549 ± 0.003 Å
α	70.61 ± 0.03°
β	86.78 ± 0.03°
γ	62.19 ± 0.03°
Cell volume	1360.4 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.2126
Residual factor for significantly intense reflections	0.098
Weighted residual factors for significantly intense reflections	0.2189
Weighted residual factors for all reflections included in the refinement	0.2789
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
267321 (current)	2021-07-07	cif/ Adding structures of 1563995, 1563996 via cif-deposit CGI script.	1563995.cif