Crystallography Open Database

Information card for entry 1529358

Preview

Coordinates	1529358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H8 N8 O5 Zn
Calculated formula	C6 H8 N8 O5 Zn
SMILES	Nc1[nH]nc2C(=O)O[Zn]3([n]12)([OH2])[n]1c(C(=O)O3)n[nH]c1N
Title of publication	Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.
Authors of publication	Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2015
Journal volume	20
Journal issue	7
Pages of publication	12341 - 12363
a	9.537 ± 0.003 Å
b	6.865 ± 0.002 Å
c	17.12 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1120.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
152927 (current)	2015-08-05	cif/ Adding structures of 1529358 via cif-deposit CGI script.	1529358.cif