#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200394.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_2200394
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o744
_journal_page_last  o745
_publ_section_title
;
Imidazolium 2-chloro-4-nitrobenzoate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Ishida, Hiroyuki'
  'Rahman, Bilkish'
  'Kashino, Setsuo'
_chemical_formula_moiety  'C3 H5 N2 1+, C7 H3 Cl N O4 1-'
_chemical_formula_sum            'C10 H8 Cl N3 O4'
_[local]_cod_chemical_formula_sum_orig 'C10 H8 Cl N3 O4 '
_chemical_formula_iupac  'C3 H5 N2 1+, C7 H3 Cl N O4 1-'
_chemical_formula_weight  269.64
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,1/2+y,  -z'
_cell_length_a  9.078(2)
_cell_length_b  5.928(2)
_cell_length_c  10.7711(18)
_cell_angle_alpha  90
_cell_angle_beta  98.998(17)
_cell_angle_gamma  90
_cell_volume  572.5(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.564
_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl  .45183(6)  .0000  .29755(5)  .04751(16) Uani d . 1 . . Cl
  O1  .74535(15)  .4499(4)  .22182(14)  .0495(5) Uani d . 1 . . O
  O2  .62065(16)  .4708(4)  .38425(13)  .0537(5) Uani d . 1 . . O
  O3  .01305(18)  .1510(4)  -.06683(15)  .0621(6) Uani d . 1 . . O
  O4  .07838(19)  .4224(4)  -.17668(15)  .0594(5) Uani d . 1 . . O
  N1  .09824(19)  .2993(4)  -.08466(16)  .0395(5) Uani d . 1 . . N
  N2 1.02363(19)  .4034(4)  .34032(16)  .0415(5) Uani d . 1 . . N
  N3 1.2021(2)  .2496(4)  .46630(17)  .0472(5) Uani d . 1 . . N
  C1  .4868(2)  .3989(4)  .18143(16)  .0277(4) Uani d . 1 . . C
  C2  .3997(2)  .2080(4)  .18574(16)  .0305(4) Uani d . 1 . . C
  C3  .2705(2)  .1727(4)  .09930(18)  .0323(4) Uani d . 1 . . C
  C4  .2327(2)  .3355(4)  .00901(17)  .0303(4) Uani d . 1 . . C
  C5  .3142(2)  .5281(4)  .00019(17)  .0331(5) Uani d . 1 . . C
  C6  .4427(2)  .5574(4)  .08744(18)  .0321(5) Uani d . 1 . . C
  C7  .6310(2)  .4420(4)  .27148(17)  .0334(5) Uani d . 1 . . C
  C8 1.0628(3)  .2256(5)  .4102(2)  .0456(6) Uani d . 1 . . C
  C9 1.2542(2)  .4500(5)  .4300(2)  .0510(7) Uani d . 1 . . C
  C10 1.1424(2)  .5479(5)  .3511(2)  .0473(6) Uani d . 1 . . C
  H1  .218(2)  .046(4)  .1032(19)  .038(6) Uiso d . 1 . . H
  H2  .282(2)  .639(4)  -.063(2)  .041(6) Uiso d . 1 . . H
  H3  .502(2)  .690(5)  .083(2)  .038(6) Uiso d . 1 . . H
  H4  .924(3)  .417(6)  .286(3)  .076(9) Uiso d . 1 . . H
  H5 1.000(3)  .103(4)  .419(2)  .047(7) Uiso d . 1 . . H
  H6 1.259(3)  .133(6)  .526(3)  .083(10) Uiso d . 1 . . H
  H7 1.354(3)  .509(5)  .458(2)  .061(7) Uiso d . 1 . . H
  H8 1.142(3)  .688(6)  .304(2)  .056(8) 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
  Cl  .0582(3)  .0378(3)  .0403(2)  -.0027(3)  -.0116(2)  .0075(3)
  O1  .0226(6)  .0747(16)  .0480(8)  -.0026(8)  -.0050(6)  -.0020(9)
  O2  .0458(8)  .0766(15)  .0350(6)  -.0165(9)  -.0053(6)  -.0144(9)
  O3  .0396(9)  .0869(15)  .0543(10)  -.0306(10)  -.0096(7)  .0041(10)
  O4  .0554(10)  .0678(14)  .0451(8)  -.0080(10)  -.0227(7)  .0114(8)
  N1  .0270(8)  .0523(13)  .0354(9)  -.0035(8)  -.0071(7)  -.0043(8)
  N2  .0296(9)  .0551(13)  .0360(8)  .0028(9)  -.0063(7)  .0021(8)
  N3  .0396(10)  .0612(16)  .0373(9)  .0118(10)  -.0054(8)  .0080(9)
  C1  .0223(8)  .0315(11)  .0282(8)  -.0019(8)  .0003(6)  -.0072(8)
  C2  .0303(9)  .0316(11)  .0279(8)  .0012(9)  -.0004(7)  .0004(8)
  C3  .0281(9)  .0345(12)  .0327(9)  -.0081(9)  .0000(7)  -.0023(9)
  C4  .0199(8)  .0398(12)  .0289(8)  .0004(8)  -.0031(7)  -.0037(8)
  C5  .0294(9)  .0380(13)  .0303(8)  .0012(9)  -.0007(7)  .0025(9)
  C6  .0288(9)  .0327(13)  .0340(9)  -.0057(8)  .0021(7)  -.0004(8)
  C7  .0276(9)  .0335(13)  .0352(9)  -.0039(9)  -.0073(7)  -.0020(8)
  C8  .0413(12)  .0552(17)  .0377(10)  -.0010(12)  -.0019(9)  .0067(11)
  C9  .0304(10)  .075(2)  .0437(10)  -.0055(12)  -.0066(8)  .0092(12)
  C10  .0387(12)  .0556(19)  .0434(11)  -.0013(11)  -.0065(9)  .0089(11)
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
  Cl C2 . 1.737(2) yes
  O1 C7 . 1.241(2) yes
  O2 C7 . 1.245(2) yes
  O3 N1 . 1.206(3) yes
  O4 N1 . 1.221(2) yes
  N1 C4 . 1.473(2) yes
  N2 C8 . 1.311(3) yes
  N2 C10 . 1.368(3) yes
  N2 H4 . 1.00(3) ?
  N3 C8 . 1.321(3) yes
  N3 C9 . 1.358(4) yes
  N3 H6 . 1.03(3) ?
  C1 C2 . 1.385(3) yes
  C1 C6 . 1.393(3) yes
  C1 C7 . 1.524(2) yes
  C2 C3 . 1.395(2) yes
  C3 C4 . 1.375(3) yes
  C3 H1 .  .89(3) ?
  C4 C5 . 1.372(3) yes
  C5 C6 . 1.390(3) yes
  C5 H2 .  .96(2) ?
  C6 H3 .  .96(2) ?
  C8 H5 .  .94(3) ?
  C9 C10 . 1.349(3) yes
  C9 H7 .  .97(3) ?
  C10 H8 .  .97(3) ?