#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/00/2300008.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_2300008
_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                 100.8700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3207(4)
_cell_length_b                   5.5215(2)
_cell_length_c                   9.1102(3)
_cell_measurement_temperature    298.0(10)
_cell_volume                     460.44(3)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    1.876
_refine_ls_R_factor_obs          0.0438
_refine_ls_wR_factor_obs         0.1081
_[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               2300008
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 0.0187(11) 0.031(2) 0.0399(15) -0.0029(13) 0.0040(10) -0.0060(15)
O3 0.0236(10) 0.039(2) 0.0363(12) 0.0065(10) 0.0028(9) -0.0095(11)
N1 0.0239(13) 0.025(2) 0.0349(15) 0.0036(11) 0.0059(11) -0.0004(13)
N4 0.0171(11) 0.025(2) 0.0294(14) -0.0038(11) 0.0027(10) -0.0020(12)
C3 0.0178(11) 0.035(2) 0.0248(14) -0.0019(15) 0.0009(10) 0.0057(15)
O5B 0.0472(15) 0.039(2) 0.047(2) -0.0164(13) 0.0095(11) -0.0089(13)
O5A 0.0436(14) 0.060(2) 0.056(2) 0.0145(13) 0.0104(12) -0.0222(14)
N5 0.0374(14) 0.028(2) 0.0287(14) 0.0016(14) 0.0037(11) -0.0006(14)
C5 0.0241(13) 0.023(2) 0.0241(13) 0.0001(12) 0.0029(10) -0.0005(14)
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(3) 0.7414(6) 0.2357(3) 0.0301(7) Uani d . 1 . N
H2 0.586(4) 0.641(7) 0.201(4) 0.037(10) Uiso d . 1 . H
O3 0.8626(2) 0.5938(4) 0.1612(2) 0.0334(6) Uani d . 1 . O
N1 0.6163(2) 0.9308(5) 0.3172(3) 0.0278(6) Uani d . 1 . N
N4 0.8523(3) 0.9441(5) 0.3060(3) 0.0240(6) Uani d . 1 . N
H4 0.940(4) 0.990(8) 0.316(4) 0.044(11) Uiso d . 1 . H
C3 0.7986(3) 0.7430(7) 0.2253(3) 0.0262(7) Uani d . 1 . C
O5B 0.8705(3) 1.3544(5) 0.4762(3) 0.0442(7) Uani d . 1 . O
O5A 0.6424(3) 1.3238(6) 0.4944(3) 0.0528(9) Uani d . 1 . O
N5 0.7519(3) 1.2566(6) 0.4496(3) 0.0318(7) Uani d . 1 . N
C5 0.7385(3) 1.0437(6) 0.3568(3) 0.0240(6) 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 N1 . 1.366(4) ?
N2 C3 . 1.369(4) ?
O3 C3 . 1.228(4) ?
N1 C5 . 1.290(4) ?
N4 C5 . 1.352(4) ?
N4 C3 . 1.373(4) ?
O5B N5 . 1.212(3) ?
O5A N5 . 1.226(3) ?
N5 C5 . 1.440(4) ?