#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008251.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_2008251
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  476
_journal_page_last  478
_publ_section_title
;
 1-Hydroxyethyl-2,2'-biimidazole
;
_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
  'Lin, Geng'
  'Collier, Harvest'
  'Baughman, Russell G.'
_chemical_formula_sum  'C8 H10 N4 O'
_chemical_formula_weight  178.20
_chemical_melting_point  346
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  11.4010(10)
_cell_length_b  14.698(2)
_cell_length_c  5.0903(6)
_cell_angle_alpha  90.00
_cell_angle_beta  94.530(9)
_cell_angle_gamma  90.00
_cell_volume  850.3(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.392
_diffrn_ambient_temperature  288(2)
_refine_ls_R_factor_obs  0.040
_refine_ls_wR_factor_obs  0.095
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_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1 0.40245(14) 0.28703(9) -0.4300(3) 0.0543(5) Uani d . 1 . O
  H1A 0.3989 0.2631 -0.5760 0.080 Uiso calc R 1 . H
  N1 0.15603(13) 0.57964(11) 0.0044(3) 0.0402(4) Uani d . 1 . N
  H1B 0.08564 0.5651 0.0612 0.080 Uiso d R 1 . H
  N2 0.31346(14) 0.57503(12) -0.2225(3) 0.0467(5) Uani d . 1 . N
  N3 0.20778(13) 0.41475(10) -0.5263(3) 0.0391(4) Uani d . 1 . N
  N4 0.05569(13) 0.42368(11) -0.2815(3) 0.0417(4) Uani d . 1 . N
  C1 0.2111(2) 0.53676(12) -0.1857(4) 0.0365(5) Uani d . 1 . C
  C2 0.2274(2) 0.64950(13) 0.0942(4) 0.0464(5) Uani d . 1 . C
  H2B 0.2128 0.6923 0.2301 0.080 Uiso d R 1 . H
  C3 0.3228(2) 0.64579(14) -0.0464(4) 0.0487(5) Uani d . 1 . C
  H3A 0.3879 0.6873 -0.0279 0.080 Uiso d R 1 . H
  C4 0.1592(2) 0.45927(12) -0.3265(4) 0.0365(4) Uani d . 1 . C
  C5 0.1303(2) 0.34774(14) -0.6111(4) 0.0470(5) Uani d . 1 . C
  H5A 0.1395 0.3053 -0.7513 0.080 Uiso d R 1 . H
  C6 0.0384(2) 0.35435(14) -0.4611(4) 0.0471(5) Uani d . 1 . C
  H6A -0.0293 0.3154 -0.4763 0.080 Uiso d R 1 . H
  C7 0.3237(2) 0.42774(14) -0.6271(4) 0.0441(5) Uani d . 1 . C
  H7B 0.3225 0.4033 -0.8020 0.080 Uiso d R 1 . H
  H7A 0.3387 0.4919 -0.6325 0.080 Uiso d R 1 . H
  C8 0.4207(2) 0.38249(14) -0.4564(4) 0.0451(5) Uani d . 1 . C
  H8A 0.4943 0.3926 -0.5311 0.080 Uiso d R 1 . H
  H8B 0.4253 0.4095 -0.2844 0.080 Uiso d R 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
  O1 0.0716(10) 0.0449(8) 0.0473(9) 0.0118(7) 0.0105(8) 0.0049(7)
  N1 0.0357(8) 0.0412(9) 0.0442(9) -0.0021(7) 0.0060(7) -0.0031(8)
  N2 0.0417(9) 0.0476(10) 0.0520(10) -0.0069(7) 0.0115(8) 0.0005(8)
  N3 0.0413(9) 0.0400(9) 0.0364(9) 0.0031(7) 0.0064(7) 0.0008(7)
  N4 0.0385(9) 0.0422(9) 0.0446(10) -0.0003(7) 0.0041(7) -0.0012(8)
  C1 0.0357(10) 0.0371(10) 0.0368(10) 0.0040(8) 0.0039(8) 0.0038(8)
  C2 0.0473(11) 0.0402(11) 0.0514(12) -0.0045(9) 0.0032(10) -0.0055(10)
  C3 0.0441(11) 0.0426(12) 0.0590(13) -0.0096(9) 0.0018(10) 0.0001(10)
  C4 0.0361(10) 0.0381(10) 0.0354(10) 0.0037(8) 0.0038(8) 0.0047(8)
  C5 0.0523(12) 0.0443(12) 0.0441(11) -0.0015(10) 0.0008(10) -0.0059(10)
  C6 0.0442(11) 0.0444(12) 0.0522(12) -0.0056(9) 0.0013(10) -0.0037(10)
  C7 0.0484(11) 0.0466(11) 0.0391(11) 0.0029(9) 0.0150(9) 0.0037(9)
  C8 0.0436(11) 0.0460(11) 0.0470(12) 0.0028(9) 0.0111(9) 0.0021(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
  O1 C8 . . 1.426(2) no
  N1 C1 . . 1.351(2) yes
  N1 C2 . . 1.366(2) yes
  N2 C1 . . 1.322(2) yes
  N2 C3 . . 1.372(3) yes
  N3 C4 . . 1.363(2) yes
  N3 C5 . . 1.370(2) yes
  N3 C7 . . 1.467(2) no
  N4 C4 . . 1.327(2) yes
  N4 C6 . . 1.373(2) yes
  C1 C4 . . 1.447(3) yes
  C2 C3 . . 1.349(3) yes
  C5 C6 . . 1.347(3) yes
  C7 C8 . . 1.506(3) no
_cod_database_code 2008251