Crystallography Open Database

Information card for entry 1565163

Preview

Coordinates	1565163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 Cl2 N4 O2.5 Zn
Calculated formula	C22 H31 Cl2 N4 O2.5 Zn
SMILES	[Zn](Cl)(Cl)[n]1n(c(cc1C)C)CCOCc1c(cccc1)COCCn1[n](c(cc1C)C)[Zn](Cl)(Cl)[n]1n(c(cc1C)C)CCOCc1c(cccc1)COCCn1nc(cc1C)C.O
Title of publication	Dimeric metallacycles and coordination polymers: Zn(II), Cd(II) and Hg(II) complexes of two positional isomers of a flexible N,O-hybrid bispyrazole derived ligand
Authors of publication	Soldevila-Sanmartín, Joan; Guerrero, Miguel; Choquesillo-Lazarte, Duane; Giner Planas, José; Pons, Josefina
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	506
Pages of publication	119549
a	29.965 ± 0.004 Å
b	8.0447 ± 0.0012 Å
c	23.742 ± 0.004 Å
α	90°
β	122.071 ± 0.007°
γ	90°
Cell volume	4849.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279031 (current)	2022-11-07	cif/1 Fixing some Z values and formulae.	1565163.cif
270566	2021-11-10	cif/ Adding structures of 1565163 via cif-deposit CGI script.	1565163.cif