Crystallography Open Database

Information card for entry 2021617

2021616 << 2021617 >> 2021618

Preview

Coordinates	2021617.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[3,14-Diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane]copper(II) bis(perchlorate)‒3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate) (0.69/0.31)
Formula	C22 H44.62 Cl2 Cu0.69 N4 O8
Calculated formula	C22 H44.624 Cl2 Cu0.688 N4 O8
Title of publication	Synthesis, structural characterization, EPR spectroscopy and Hirshfeld surface analysis of a novel Cu^2+^-doped 3,14-diethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate)
Authors of publication	Moncol, Jan; Mazúr, Milan; Valko, Marian; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	6
a	9.2244 ± 0.0007 Å
b	11.554 ± 0.0008 Å
c	12.8659 ± 0.0009 Å
α	90°
β	97.722 ± 0.006°
γ	90°
Cell volume	1358.8 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215169 (current)	2019-05-15	cif/ Adding structures of 2021617 via cif-deposit CGI script.	2021617.cif