#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011705.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_2011705
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  106
_journal_page_last  108
_publ_section_title
;
Two 1-substituted 4-nitroimidazoles
;
loop_
_publ_author_name
  'Kubicki, Maciej'
  'Borowiak, Teresa'
  "Suwi\'nski, Jerzy"
  'Wagner, Pawe\/l'
_chemical_formula_moiety  'C9 H7 N3 O2'
_chemical_formula_sum  'C9 H7 N3 O2'
_chemical_formula_weight  189.18
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  11.088(2)
_cell_length_b  6.8840(10)
_cell_length_c  21.976(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1677.4(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.498
_diffrn_ambient_temperature  150
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
  N2  .84427(9)  .09313(16)  .58588(5)  .0230(3) Uani d . 1 . . N
  O2  .95214(8)  .09132(15)  .59995(4)  .0318(3) Uani d . 1 . . O
  N3  .69680(9)  .18320(16)  .50867(5)  .0227(3) Uani d . 1 . . N
  O1  .76318(9)  .03601(16)  .61899(4)  .0352(3) Uani d . 1 . . O
  N1  .82342(9)  .26126(14)  .43359(4)  .0195(3) Uani d . 1 . . N
  C5  .89461(11)  .21182(18)  .48199(5)  .0197(3) Uani d . 1 . . C
  C6  .86295(11)  .32408(18)  .37463(5)  .0203(3) Uani d . 1 . . C
  C11  .97382(12)  .4141(2)  .36843(6)  .0238(3) Uani d . 1 . . C
  C8  .82550(13)  .3578(2)  .26806(6)  .0278(3) Uani d . 1 . . C
  C2  .70604(11)  .24310(19)  .45225(6)  .0222(3) Uani d . 1 . . C
  C9  .93557(13)  .4503(2)  .26129(6)  .0284(3) Uani d . 1 . . C
  C4  .81398(11)  .16430(18)  .52645(5)  .0201(3) Uani d . 1 . . C
  C7  .78864(13)  .2936(2)  .32475(6)  .0243(3) Uani d . 1 . . C
  C10 1.00987(13)  .4773(2)  .31126(6)  .0280(3) Uani d . 1 . . C
  H111 1.0254(12)  .431(2)  .4019(6)  .027(4) Uiso d . 1 . . H
  H21  .6390(13)  .270(2)  .4265(6)  .029(4) Uiso d . 1 . . H
  H71  .7102(13)  .231(2)  .3301(6)  .023(4) Uiso d . 1 . . H
  H81  .7721(14)  .340(2)  .2324(7)  .031(4) Uiso d . 1 . . H
  H51  .9803(14)  .214(2)  .4802(6)  .028(4) Uiso d . 1 . . H
  H101 1.0879(14)  .547(2)  .3059(6)  .037(4) Uiso d . 1 . . H
  H91  .9607(13)  .498(2)  .2223(7)  .032(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
  N2  .0208(6)  .0288(6)  .0195(6)  -.0006(4)  .0019(4)  -.0013(4)
  O2  .0215(5)  .0488(7)  .0251(5)  -.0014(4)  -.0027(4)  .0065(4)
  N3  .0184(6)  .0260(6)  .0237(6)  .0007(4)  .0018(4)  -.0018(4)
  O1  .0277(5)  .0551(7)  .0230(5)  -.0045(5)  .0069(4)  .0072(5)
  N1  .0195(5)  .0210(6)  .0180(5)  .0000(4)  -.0003(4)  -.0001(4)
  C5  .0176(7)  .0229(7)  .0188(6)  .0011(5)  -.0012(4)  -.0001(5)
  C6  .0237(7)  .0193(6)  .0178(6)  .0032(5)  .0004(5)  .0004(5)
  C11  .0227(7)  .0286(7)  .0199(7)  .0008(5)  -.0018(5)  .0007(5)
  C8  .0348(8)  .0291(7)  .0195(6)  .0057(6)  -.0052(5)  -.0024(5)
  C2  .0183(6)  .0243(7)  .0240(6)  .0005(5)  -.0011(5)  -.0019(5)
  C9  .0350(8)  .0305(8)  .0196(7)  .0074(6)  .0045(5)  .0033(6)
  C4  .0201(6)  .0210(6)  .0192(6)  .0002(5)  .0002(5)  -.0013(5)
  C7  .0259(7)  .0237(7)  .0235(7)  -.0005(5)  -.0034(5)  -.0021(5)
  C10  .0260(7)  .0316(8)  .0264(7)  .0008(6)  .0041(5)  .0041(6)
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
  N2 O1 . 1.2216(13) yes
  N2 O2 . 1.2355(13) yes
  N2 C4 . 1.4348(16) ?
  N3 C2 . 1.3106(17) yes
  N3 C4 . 1.3631(16) yes
  N1 C5 . 1.3677(15) yes
  N1 C2 . 1.3703(15) yes
  N1 C6 . 1.4346(15) yes
  C5 C4 . 1.3641(17) yes
  C6 C11 . 1.3833(17) ?
  C6 C7 . 1.3872(17) ?
  C11 C10 . 1.3883(17) ?
  C8 C7 . 1.3837(19) ?
  C8 C9 . 1.385(2) ?
  C9 C10 . 1.3855(18) ?
_cod_database_code 2011705