#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012828.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_2012828
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o431
_journal_page_last  o432
_publ_section_title
;
3-Amino-1,2,4-triazine
;
loop_
_publ_author_name
  'Perp\'etuo, Genivaldo Julio'
  'Janczak, Jan'
_chemical_name_common  '3-amino-1,2,4-triazine'
_chemical_formula_moiety  'C3 H4 N4'
_chemical_formula_sum  'C3 H4 N4'
_chemical_formula_weight  96.10
_chemical_melting_point  .448E-305
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.2250(10)
_cell_length_b  6.1660(10)
_cell_length_c  7.0790(10)
_cell_angle_alpha  84.03(3)
_cell_angle_beta  76.88(3)
_cell_angle_gamma  77.81(3)
_cell_volume  216.73(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.473
_exptl_crystal_density_meas  1.47
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.0622(2) 0.86837(18) 0.21037(17) 0.0517(4) Uani d . 1 . . N
  N2 0.2138(2) 0.67434(17) 0.15160(16) 0.0443(3) Uani d . 1 . . N
  C3 0.1087(2) 0.4881(2) 0.20347(18) 0.0388(3) Uani d . 1 . . C
  N4 -0.1390(2) 0.48287(18) 0.31155(16) 0.0431(3) Uani d . 1 . . N
  C5 -0.2827(3) 0.6771(2) 0.3636(2) 0.0478(4) Uani d . 1 . . C
  C6 -0.1826(3) 0.8721(3) 0.3126(2) 0.0561(4) Uani d . 1 . . C
  N7 0.2662(3) 0.29792(19) 0.14369(19) 0.0500(3) Uani d . 1 . . N
  H5 -0.464(3) 0.682(2) 0.443(2) 0.050(4) Uiso d . 1 . . H
  H1 0.204(3) 0.173(3) 0.161(2) 0.049(4) Uiso d . 1 . . H
  H2 0.411(3) 0.306(2) 0.064(2) 0.051(4) Uiso d . 1 . . H
  H6 -0.296(3) 1.026(3) 0.358(2) 0.062(4) Uiso d . 1 . . H
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
  N1 0.0538(7) 0.0364(6) 0.0614(8) -0.0142(5) 0.0021(6) -0.0076(5)
  N2 0.0423(6) 0.0340(6) 0.0539(7) -0.0122(5) 0.0011(5) -0.0049(5)
  C3 0.0401(7) 0.0347(7) 0.0410(7) -0.0115(5) -0.0035(5) -0.0020(5)
  N4 0.0399(6) 0.0406(6) 0.0475(6) -0.0142(5) -0.0005(5) -0.0025(5)
  C5 0.0386(7) 0.0477(8) 0.0532(8) -0.0104(6) 0.0021(6) -0.0072(6)
  C6 0.0528(9) 0.0425(8) 0.0649(10) -0.0065(7) 0.0051(7) -0.0109(7)
  N7 0.0463(7) 0.0332(6) 0.0642(8) -0.0138(5) 0.0075(6) -0.0046(5)
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
  N1 C6 . 1.316(2) y
  N1 N2 . 1.336(2) y
  N2 C3 . 1.357(2) y
  C3 N7 . 1.330(2) y
  C3 N4 . 1.351(2) y
  N4 C5 . 1.311(2) y
  C5 C6 . 1.393(2) y
  C5 H5 . 0.981(15) ?
  C6 H6 . 1.044(15) ?
  N7 H1 . 0.883(16) ?
  N7 H2 . 0.842(16) ?
_cod_database_code 2012828