#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011866.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_2011866
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  476
_journal_page_last  479
_publ_section_title
;
1:2 Complexes of chloranilic acid with pyrazole and imidazole,
and acetonitrile solvate of 1:1 complex with imidazole
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  ' Ishida, Hiroyuki '
  ' Kashino, Setsuo '
_chemical_formula_moiety  '2C3 H5 N2 1+, C6 Cl2 O4 2-'
_chemical_formula_sum            'C12 H10 Cl2 N4 O4'
_[local]_cod_chemical_formula_sum_orig 'C12 H10 Cl2 N4 O4 '
_chemical_formula_weight  345.14
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,1/2-z'
  '  -x,  -y,  -z'
  '  +x,1/2-y,1/2+z'
_cell_length_a  7.547(2)
_cell_length_b  8.1565(15)
_cell_length_c  11.750(4)
_cell_angle_alpha  90
_cell_angle_beta  101.10(3)
_cell_angle_gamma  90
_cell_volume  709.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.615
_diffrn_ambient_temperature  298
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
  Cl  .94157(7)  .34025(8)  .24999(4)  .05631(18) Uani d ? . 1.000
  O1  .68582(15)  .34976(17)  .41228(10)  .0411(4) Uani d ? . 1.000
  O2 1.27089(15)  .51528(16)  .37886(10)  .0360(4) Uani d ? . 1.000
  N1  .4538(2)  .2328(2)  .55218(14)  .0401(5) Uani d ? . 1.000
  N2  .3374(2)  .0908(2)  .67238(14)  .0416(5) Uani d ? . 1.000
  C1  .8326(2)  .4192(2)  .44819(14)  .0287(5) Uani d ? . 1.000
  C2  .9745(2)  .4311(2)  .38626(14)  .0323(5) Uani d ? . 1.000
  C3 1.1390(2)  .5050(2)  .42959(14)  .0277(4) Uani d ? . 1.000
  C4  .4605(3)  .2013(3)  .66271(17)  .0431(6) Uani d ? . 1.000
  C5  .2497(3)  .0493(3)  .56364(19)  .0457(6) Uani d ? . 1.000
  C6  .3223(3)  .1378(3)  .48878(17)  .0439(6) Uani d ? . 1.000
  H1  .525(3)  .299(3)  .523(2)  .085(8) Uiso d ? . 1.000
  H2  .535(3)  .247(3)  .7266(17)  .056(6) Uiso d ? . 1.000
  H3  .309(3)  .047(3)  .745(2)  .100(9) Uiso d ? . 1.000
  H4  .162(3)  -.030(3)  .5561(17)  .060(7) Uiso d ? . 1.000
  H5  .299(2)  .136(2)  .4066(16)  .044(5) Uiso d ? . 1.000
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
  Cl  .0474(3)  .0859(5)  .0394(3)  -.0218(3)  .0177(2)  -.0301(3)
  O1  .0332(7)  .0568(9)  .0344(7)  -.0147(6)  .0093(5)  -.0071(7)
  O2  .0302(6)  .0464(8)  .0346(7)  -.0021(6)  .0144(5)  -.0044(6)
  N1  .0336(9)  .0472(11)  .0420(9)  -.0010(8)  .0133(7)  .0121(8)
  N2  .0383(9)  .0504(11)  .0401(9)  .0022(8)  .0171(7)  .0126(9)
  C1  .0287(9)  .0304(10)  .0275(9)  -.0011(8)  .0066(7)  -.0003(8)
  C2  .0326(9)  .0410(11)  .0248(8)  -.0036(8)  .0092(7)  -.0082(8)
  C3  .0290(9)  .0270(9)  .0278(9)  .0030(7)  .0071(7)  .0006(7)
  C4  .0330(10)  .0564(15)  .0394(11)  .0012(10)  .0054(9)  .0023(10)
  C5  .0378(11)  .0439(13)  .0553(14)  -.0051(10)  .0090(10)  .0033(11)
  C6  .0453(11)  .0522(14)  .0332(11)  .0037(10)  .0046(9)  .0023(10)
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 . . 1.738(2) yes
  O1 C1 . . 1.243(2) yes
  O2 C3 . . 1.258(2) yes
  N1 C4 . . 1.315(3) yes
  N1 C6 . . 1.362(3) yes
  N1 H1 . .  .88(3) no
  N2 C4 . . 1.315(3) yes
  N2 C5 . . 1.364(3) yes
  N2 H3 . .  .99(3) no
  C1 C2 . . 1.410(3) yes
  C1 C3 . 3_766 1.540(3) yes
  C2 C3 . . 1.385(3) yes
  C4 H2 . .  .92(2) no
  C5 C6 . . 1.335(3) yes
  C5 H4 . .  .92(2) no
  C6 H5 . .  .95(2) no
_cod_database_code 2011866