#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007436.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_2007436
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1018
_journal_page_last  1019
_publ_section_title
;
 2,5-Diamino-3,6-dichloropyrazine
;
loop_
_publ_author_name
  'Barclay, Tosha M.'
  'Cordes, A. Wallace'
  'Oakley, Richard T.'
  'Preuss, Kathryn E.'
  'Zhang, Hongzhou'
_chemical_formula_moiety  'C4 H4 Cl2 N4 '
_chemical_formula_sum  'C4 H4 Cl2 N4 '
_chemical_formula_weight  179.01
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
  1/2-x,1/2+y,1/2-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  3.7582(4)
_cell_length_b  14.5505(15)
_cell_length_c  6.2451(6)
_cell_angle_alpha  90.0
_cell_angle_beta  101.162(8)
_cell_angle_gamma  90.0
_cell_volume  335.05(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.774
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .033
_refine_ls_wR_factor_obs  .063
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_type_symbol
  Cl  .67959(15)  .81283(3)  .06751(10)  .0378(3) Uij ? . Cl
  N1  .8140(7)  .89041(14)  -.3591(4)  .0475(14) Uij ? . N
  N2  .9522(5)  .97172(11)  .2038(3)  .0303(10) Uij ? . N
  C1  .8998(6)  .94546(13)  -.1801(4)  .0305(12) Uij ? . C
  C2  .8597(6)  .91998(12)  .0281(4)  .0286(11) Uij ? . C
  H1  .819(6)  .9172(13)  -.491(4)  .052(8) Uiso ? . H
  H2  .658(6)  .8492(13)  -.354(4)  .057(9) Uiso ? . 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
_atom_site_aniso_type_symbol
  Cl  .0462(3)  .0277(3)  .0407(3)  -.0053(3)  .0111(3)  .0043(3) Cl
  N1  .0775(17)  .0380(12)  .0284(13)  -.0158(12)  .0138(12)  -.0045(10) N
  N2  .0382(11)  .0289(10)  .0246(10)  .0014(8)  .0081(9)  .0022(8) N
  C1  .0377(13)  .0281(11)  .0260(13)  .0026(10)  .0074(11)  -.0006(10) C
  C2  .0322(12)  .0237(11)  .0312(13)  .0008(9)  .0090(11)  .0043(9) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl C2 ? ? 1.7361(19) yes
  N1 C1 ? ? 1.362(3) yes
  N1 H1 ? ?  .91(2) yes
  N1 H2 ? ?  .84(2) yes
  N2 C1 ? 2_775 1.347(3) yes
  N2 C2 ? ? 1.321(3) yes
  C1 N2 2_775 ? 1.347(3) yes
  C1 C2 ? ? 1.388(3) yes