data_2008833
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
1,4-Bis(4H-1,2,4-triazol-4-yl)benzene monohydrate
;
loop_
_publ_author_name
  'Cai, Hu'
  'Hu, Huai-Ming'
  'Chen, Wan-Zhi'
  'Xu, Yan'
  'You, Xiao-Zeng'
_chemical_name_common  '1,4-bis(4H-1,2,4-triazol-4-yl)benzene monohydrate'
_chemical_formula_moiety  'C10 H8 N6, H2 O'
_chemical_formula_sum  'C10 H10 N6 O'
_chemical_formula_weight  230.24
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.770(3)
_cell_length_b  9.491(2)
_cell_length_c  8.205(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.28(3)
_cell_angle_gamma  90.00
_cell_volume  1061.3(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.441
_diffrn_ambient_temperature  293(2)
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
  N1 0.32821(12) 0.5899(2) 0.1127(2) 0.0384(5) Uani d . 1 . N
  N2 0.22747(15) 0.7127(2) 0.2397(3) 0.0548(7) Uani d . 1 . N
  N3 0.1800(2) 0.5919(2) 0.1776(3) 0.0559(7) Uani d . 1 . N
  C1 0.3147(2) 0.7087(3) 0.1969(3) 0.0474(7) Uani d . 1 . C
  H1A 0.364(2)  0.779(3)  0.220(4)  0.064(8) Uiso d . 1 . H
  C2 0.2416(2) 0.5217(3) 0.1028(3) 0.0481(7) Uani d . 1 . C
  H2B 0.229(2)  0.431(3)  0.040(3)  0.074(9) Uiso d . 1 . H
  C3 0.41570(14) 0.5440(2) 0.0536(3) 0.0345(6) Uani d . 1 . C
  C4 0.4374(2) 0.4025(3) 0.0552(3) 0.0403(6) Uani d . 1 . C
  H4A 0.3957(17) 0.337(3)  0.095(3)  0.043(7) Uiso d . 1 . H
  C5 0.5227(2) 0.3574(3) 0.0008(3) 0.0407(6) Uani d . 1 . C
  H5A 0.5406(17) 0.257(3)  0.006(3)  0.040(6) Uiso d . 1 . H
  O1W 0 0.4557(4) 0.2500 0.1003(15) Uani d S 1 . O
  H1WA 0.049(3)  0.512(5)  0.231(5)  0.128(16) 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
  N1 0.0291(10) 0.0462(11) 0.0428(11) 0.0045(8) 0.0153(8) 0.0010(9)
  N2 0.0425(12) 0.0607(14) 0.0658(15) 0.0092(10) 0.0232(11) -0.0071(11)
  N3 0.0389(11) 0.0605(14) 0.0740(15) 0.0064(10) 0.0276(11) 0.0058(12)
  C1 0.0395(14) 0.054(2) 0.0516(15) 0.0065(12) 0.0155(11) -0.0081(12)
  C2 0.0357(13) 0.0508(15) 0.062(2) -0.0010(11) 0.0211(12) 0.0037(13)
  C3 0.0245(10) 0.0452(13) 0.0361(12) 0.0051(9) 0.0120(9) 0.0010(10)
  C4 0.0320(12) 0.0423(13) 0.0498(14) -0.0013(10) 0.0170(10) 0.0052(11)
  C5 0.0364(13) 0.0373(13) 0.0507(14) 0.0038(10) 0.0144(11) 0.0026(11)
  O1W 0.062(2) 0.062(2) 0.188(4) 0.000 0.059(3) 0.000
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
  N1 C1 . 1.349(3) yes
  N1 C2 . 1.350(3) yes
  N1 C3 . 1.430(3) yes
  N2 C1 . 1.300(3) yes
  N2 N3 . 1.380(3) yes
  N3 C2 . 1.300(3) yes
  C3 C4 . 1.376(3) yes
  C3 C5 5_665 1.379(3) no
  C4 C5 . 1.383(3) yes
  C5 C3 5_665 1.379(3) yes