Crystallography Open Database

Information card for entry 1565161

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Coordinates	1565161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 Cd2 Cl4 N8 O4
Calculated formula	C44 H60 Cd2 Cl4 N8 O4
SMILES	c1(C)cc(C)n2CCOCc3ccc(cc3)COCCn3[n](c(cc3C)C)[Cd]([n]3c(C)cc(C)n3CCOCc3ccc(cc3)COCCn3[n]([Cd]([n]12)(Cl)Cl)c(cc3C)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	9.5328 ± 0.0008 Å
b	19.3 ± 0.0016 Å
c	13.5436 ± 0.0011 Å
α	90°
β	97.179 ± 0.002°
γ	90°
Cell volume	2472.3 ± 0.4 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	0.0688
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.1906
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.72929 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270564 (current)	2021-11-10	cif/ Adding structures of 1565161 via cif-deposit CGI script.	1565161.cif