#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Barclay, Tosha M.'
'Cordes, A. Wallace'
'Oakley, Richard T.'
'Preuss, Kathryn E.'
'Zhang, Hongzhou'
_publ_section_title
;
 2,5-Diamino-3,6-dichloropyrazine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1018
_journal_page_last               1019
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C4 H4 Cl2 N4 '
_chemical_formula_sum            'C4 H4 Cl2 N4'
_chemical_formula_weight         179.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.162(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.7582(4)
_cell_length_b                   14.5505(15)
_cell_length_c                   6.2451(6)
_cell_measurement_temperature    293
_cell_volume                     335.05(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.774
_refine_ls_R_factor_obs          .033
_refine_ls_wR_factor_obs         .063
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C4 H4 Cl2 N4 '
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 5 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007436
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
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_
_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) Uani ? . Cl
N1 .8140(7) .89041(14) -.3591(4) .0475(14) Uani ? . N
N2 .9522(5) .97172(11) .2038(3) .0303(10) Uani ? . N
C1 .8998(6) .94546(13) -.1801(4) .0305(12) Uani ? . C
C2 .8597(6) .91998(12) .0281(4) .0286(11) Uani ? . C
H1 .819(6) .9172(13) -.491(4) .052(8) Uiso ? . H
H2 .658(6) .8492(13) -.354(4) .057(9) Uiso ? . H
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