Crystallography Open Database

Information card for entry 2021664

2021663 << 2021664 >> 2021665

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Structure parameters

Chemical name	Bis(methanol-κ<i>O</i>)bis(methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl-κ</i>^2^<i>N</i>^1^,<i>N</i>^5^]sulfanyl}acetato)zinc(II)/cadmium(II) hexabromidocadmiate(II)
Formula	C34 H36 Br6 Cd2.24 N8 O6 S2 Zn0.76
Calculated formula	C34 H36 Br6 Cd2.242 N8 O6 S2 Zn0.758
Title of publication	Design and synthesis of methyl 2-{[4-phenyl-5-(pyridin-2-yl)-4<i>H</i>-1,2,4-triazol-3-yl]sulfanyl}acetate (phpy2NS) as a ligand for complexes of Group 12 elements: structural assessment and hydrogen-bonded supramolecular assembly analysis
Authors of publication	Castiñeiras, Alfonso; García-Santos, Isabel; Saa, Manuel
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	7
a	11.498 ± 0.0003 Å
b	13.7848 ± 0.0004 Å
c	15.0417 ± 0.0004 Å
α	90°
β	93.466 ± 0.0014°
γ	90°
Cell volume	2379.71 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0732
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
215867 (current)	2019-06-12	cif/ hkl/ Adding structures of 2021662, 2021663, 2021664, 2021665 via cif-deposit CGI script.	2021664.cif 2021664.hkl