Crystallography Open Database

Information card for entry 4504313

Preview

Coordinates	4504313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H4 N4 O2 Zn
Calculated formula	C3 H4 N4 O2 Zn
Title of publication	Synthesis and Structural Determination of Four Novel Metal−Organic Frameworks in a Zn−3-Amino-1,2,4-Triazole System
Authors of publication	Park, Hyunsoo; Krigsfeld, Gabriel; Teat, Simon J.; Parise, John B.
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	7
Pages of publication	1343
a	9.1976 ± 0.0011 Å
b	10.3412 ± 0.0013 Å
c	12.5765 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1196.2 ± 0.3 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179578 (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 4/50/43.	4504313.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504313.cif
45047	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504312, 4504313, 4504314, 4504315 via cif-deposit CGI script.	4504313.cif