Crystallography Open Database

Information card for entry 2311967

2311966 << 2311967 >> 2311968

Preview

Coordinates	2311967.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2'-terpyridine-1,1''-diium] tris[tetrachloridozincate(II)] monohydrate
Formula	C48 H40 Cl12 N8 O Zn3
Calculated formula	C48 H40 Cl12 N8 O Zn3
SMILES	[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[Zn](Cl)(Cl)([Cl-])[Cl-].[nH+]1ccccc1c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1[nH+]cccc1.[nH+]1ccccc1c1nc(cc(c1)c1c[nH+]cc2ccccc12)c1[nH+]cccc1.O
Title of publication	Crystallographic and computational study of a network composed of [ZnCl<sub>4</sub>]<sup>2-</sup> anions and triply protonated 4'-functionalized terpyridine cations.
Authors of publication	Granifo, Juan; Suárez, Sebastián; Boubeta, Fernando; Baggio, Ricardo
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1121 - 1130
a	11.0485 ± 0.0006 Å
b	16.0249 ± 0.0008 Å
c	16.4318 ± 0.0007 Å
α	100.824 ± 0.004°
β	103.574 ± 0.004°
γ	102.737 ± 0.004°
Cell volume	2668.9 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
246190 (current)	2019-12-26	cif/ Adding structures of 2311967 via cif-deposit CGI script.	2311967.cif