Crystallography Open Database

Information card for entry 7223645

Preview

Coordinates	7223645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H20 Cl4 N16 O Zn3
Calculated formula	C28 H20 Cl4 N16 O Zn3
SMILES	[Zn]1(Cl)(Cl)[n]2c([nH]nc2c2[n]1cccc2)c1nc2n([Zn]3([OH2])([n]4ccccc24)[n]2ccccc2c2n3nc(n2)c2[n]3[Zn](Cl)(Cl)[n]4c(c3[nH]n2)cccc4)n1
Title of publication	A family of Zn(ii)/Cd(ii) halide systems incorporating 5,5′-di(pyridin-2-yl)-3,3′-bi(1,2,4-triazole)
Authors of publication	Yao, Peng-Fei; Liu, Han-Fu; Huang, Fu-Ping; Feng, Fang-lin; Qin, Xiao-Huan; Huang, Mei-Li; Yu, Qing; Bian, He-Dong
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	6
Pages of publication	938
a	9.8308 ± 0.0005 Å
b	12.7386 ± 0.0005 Å
c	14.0472 ± 0.0006 Å
α	80.597 ± 0.004°
β	84.851 ± 0.004°
γ	88.345 ± 0.004°
Cell volume	1728.32 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1083
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175965 (current)	2016-02-05	cif/ Updating files of 7223645, 7223646, 7223647, 7223648, 7223649, 7223650 Original log message: Adding full bibliography for 7223645--7223650.cif.	7223645.cif
171771	2015-12-31	cif/ Adding structures of 7223645, 7223646, 7223647, 7223648, 7223649, 7223650 via cif-deposit CGI script.	7223645.cif