Crystallography Open Database

Information card for entry 2311685

Preview

Coordinates	2311685.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	bis(chloro-(mu2-(1H)-pyrazol-3-yl-ethan-oxime-N,N')-(pyridine-N)-copper(ii))
Formula	C20 H22 Cl2 Cu2 N8 O2
Calculated formula	C20 H22 Cl2 Cu2 N8 O2
SMILES	[Cu]12(Cl)([n]3ccccc3)n3ccc4C(=[N]([Cu](Cl)([n]5ccccc5)(n5ccc(C(=[N]2O)C)[n]15)[n]34)O)C
Title of publication	Combined analysis of chemical bonding in a Cu(II) dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches.
Authors of publication	Vologzhanina, Anna V.; Kats, Svitlana V.; Penkova, Larisa V.; Pavlenko, Vadim A.; Efimov, Nikolay N.; Minin, Vadim V.; Eremenko, Igor L.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2015
Journal volume	71
Journal issue	Pt 5
Pages of publication	543 - 554
a	8.251 ± 0.004 Å
b	8.949 ± 0.003 Å
c	9.596 ± 0.003 Å
α	64.89 ± 0.012°
β	78.49 ± 0.02°
γ	66.231 ± 0.016°
Cell volume	586.8 ± 0.4 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 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	0.027
Residual factor for significantly intense reflections	0.017
Weighted residual factors for all reflections included in the refinement	0.018
Goodness-of-fit parameter for all reflections included in the refinement	0.62
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
288246 (current)	2023-12-12	Removed the misspelt '_space_group_name_h-m' data name since the same space group information is already provided using proper data names.	2311685.cif
246082	2019-12-26	cif/ Adding structures of 2311685 via cif-deposit CGI script.	2311685.cif