#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300006.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_2300006
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              280
_journal_page_last               285
_journal_volume                  36
_journal_year                    2003
_chemical_formula_structural     C2H2N4O3
_chemical_formula_sum            'C2 H2 N4 O3'
_chemical_formula_weight         130.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3220(4)
_cell_length_b                   5.4791(2)
_cell_length_c                   9.0685(3)
_cell_measurement_temperature    200.0(10)
_cell_volume                     454.39(3)
_diffrn_ambient_temperature      200.0(10)
_exptl_crystal_density_diffrn    1.901
_refine_ls_R_factor_obs          0.0370
_refine_ls_wR_factor_obs         0.0905
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2300006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N2 0.0117(8) 0.0179(8) 0.0277(10) -0.0014(7) 0.0036(7) -0.0045(8)
O3 0.0168(8) 0.0254(8) 0.0263(9) 0.0037(6) 0.0039(7) -0.0061(7)
N1 0.0156(9) 0.0193(8) 0.0246(10) 0.0023(7) 0.0041(8) -0.0007(7)
N4 0.0120(8) 0.0180(8) 0.0190(9) -0.0015(7) 0.0035(7) -0.0016(7)
C3 0.0134(8) 0.0182(9) 0.0181(10) -0.0003(8) 0.0021(7) 0.0022(8)
O5B 0.0297(10) 0.0264(8) 0.0321(10) -0.0111(7) 0.0070(8) -0.0054(7)
O5A 0.0282(10) 0.0358(10) 0.0390(12) 0.0089(8) 0.0088(9) -0.0127(8)
N5 0.0245(10) 0.0192(8) 0.0196(10) 0.0010(8) 0.0045(8) 0.0010(8)
C5 0.0143(9) 0.0171(9) 0.0181(10) 0.0005(7) 0.0042(8) 0.0017(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N2 0.6540(2) 0.7379(3) 0.2356(2) 0.0191(4) Uani d . 1 . N
H2 0.582(4) 0.645(6) 0.199(4) 0.044(9) Uiso d . 1 . H
O3 0.8629(2) 0.5915(3) 0.1605(2) 0.0229(4) Uani d . 1 . O
N1 0.6157(2) 0.9281(3) 0.3179(2) 0.0198(4) Uani d . 1 . N
N4 0.8522(2) 0.9453(3) 0.3059(2) 0.0163(4) Uani d . 1 . N
H4 0.945(4) 0.996(6) 0.319(4) 0.046(9) Uiso d . 1 . H
C3 0.7985(2) 0.7417(4) 0.2251(2) 0.0167(4) Uani d . 1 . C
O5B 0.8701(2) 1.3592(3) 0.4764(2) 0.0292(4) Uani d . 1 . O
O5A 0.6416(2) 1.3237(3) 0.4967(2) 0.0340(5) Uani d . 1 . O
N5 0.7510(2) 1.2590(4) 0.4503(2) 0.0211(4) Uani d . 1 . N
C5 0.7380(2) 1.0430(4) 0.3573(3) 0.0163(4) Uani d . 1 . C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N2 C3 . 1.368(3) ?
N2 N1 . 1.369(3) ?
O3 C3 . 1.232(3) ?
N1 C5 . 1.291(3) ?
N4 C5 . 1.353(3) ?
N4 C3 . 1.375(3) ?
O5B N5 . 1.220(2) ?
O5A N5 . 1.228(2) ?
N5 C5 . 1.445(3) ?