Crystallography Open Database

Information card for entry 4509917

Preview

Coordinates	4509917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Br2 N6 Zn
Calculated formula	C16 H14 Br2 N6 Zn
SMILES	Br[Zn](Br)([n]1cn(c2ccccc2)cn1)[n]1cn(c2ccccc2)cn1
Title of publication	Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation
Authors of publication	Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	2
Pages of publication	477
a	21.712 ± 0.003 Å
b	7.7087 ± 0.001 Å
c	22.024 ± 0.003 Å
α	90°
β	92.748 ± 0.002°
γ	90°
Cell volume	3681.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0797
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179635 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99.	4509917.cif
104130	2014-03-10	cif/ Adding structures of 4509917, 4509918, 4509919, 4509920, 4509921, 4509922, 4509923, 4509924 via cif-deposit CGI script.	4509917.cif