#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004980.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004980
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1512
_journal_page_last    	1514
_journal_coeditor_code  FG1125
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
'A. J. Dobson'
'R. E. Gerkin'
_publ_section_title
;
3-Aminopyrazine-2-carboxylic Acid
;
_chemical_formula_iupac    	'C5 H5 N3 O2'
_chemical_formula_moiety    	'C5 H5 N3 O2 '
_chemical_formula_sum    	'C5 H5 N3 O2'
_chemical_formula_weight    	139.11
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,1/2 -y,1/2 +z'
_cell_length_a    	3.756(1)
_cell_length_b    	14.191(1)
_cell_length_c    	10.911(1)
_cell_angle_alpha    	90.
_cell_angle_beta    	99.18(1)
_cell_angle_gamma    	90.
_cell_volume    	574.1(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.609
_cell_measurement_temperature    	296
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 -0.4940(4) 0.90582(9) 0.1769(1) 0.0466(4)
O2 -0.1979(4) 0.96414(8) 0.3498(1) 0.0473(4)
N1 -0.2933(4) 0.72727(9) 0.2512(1) 0.0315(4)
N4 0.1547(4) 0.69254(9) 0.4750(1) 0.0343(4)
N3 0.1909(5) 0.8494(1) 0.5206(1) 0.0426(5)
C2 -0.1726(4) 0.7984(1) 0.3263(2) 0.0277(4)
C3 0.0569(4) 0.7819(1) 0.4413(1) 0.0285(4)
C5 0.0320(5) 0.6240(1) 0.3979(2) 0.0360(5)
C6 -0.1923(5) 0.6401(1) 0.2860(2) 0.0353(5)
C7 -0.2862(5) 0.8949(1) 0.2865(2) 0.0334(5)
H1 -0.549(7) 0.850(2) 0.136(2) 0.085(9)
H2 0.319(6) 0.830(1) 0.589(2) 0.054(6)
H3 0.128(7) 0.910(2) 0.500(2) 0.062(7)
H5 0.102339 0.559058 0.420699 0.980
H6 -0.277234 0.586779 0.232056 0.980
_cod_database_code 2004980