Crystallography Open Database

Information card for entry 1565160

Preview

Coordinates	1565160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 Cl4 N8 O4 Zn2
Calculated formula	C44 H60 Cl4 N8 O4 Zn2
SMILES	c1(C)cc(C)[n]2n1CCOCc1ccc(cc1)COCCn1c(C)cc(C)[n]1[Zn]([n]1c(cc(C)n1CCOCc1ccc(cc1)COCCn1c(C)cc(C)[n]1[Zn]2(Cl)Cl)C)(Cl)Cl
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	9.503 ± 0.0004 Å
b	19.1113 ± 0.0009 Å
c	13.3218 ± 0.0006 Å
α	90°
β	96.203 ± 0.002°
γ	90°
Cell volume	2405.27 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0466
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.72932 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270563 (current)	2021-11-10	cif/ Adding structures of 1565160 via cif-deposit CGI script.	1565160.cif