#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202330.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_2202330
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1135
_journal_page_last  o1136
_publ_section_title
;
2,5-Di-p-tolyl-1,3,4-oxadiazole
;
loop_
_publ_author_name
  'Reck, G\"unter'
  'Orgzall, Ingo'
  'Schulz, Burkhard'
_chemical_formula_moiety  'C16 H14 N2 O'
_chemical_formula_sum  'C16 H14 N2 O'
_chemical_formula_iupac  'C16 H14 N2 O'
_chemical_formula_weight  250.29
_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  11.404(2)
_cell_length_b  11.751(2)
_cell_length_c  10.8700(10)
_cell_angle_alpha  90.00
_cell_angle_beta  116.62(2)
_cell_angle_gamma  90.00
_cell_volume  1302.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.277
_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_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
  O1 0.0000 -0.00372(17) 0.2500 0.0600(6) Uani d SU 1 . . O
  N3 0.04729(18) 0.17335(17) 0.31948(18) 0.0669(6) Uani d U 1 . . N
  C2 0.0712(2) 0.06886(19) 0.3552(2) 0.0560(6) Uani d U 1 . . C
  C6 0.15820(18) 0.01850(18) 0.4872(2) 0.0538(6) Uani d U 1 . . C
  C7 0.2450(2) 0.08726(19) 0.5929(2) 0.0624(6) Uani d U 1 . . C
  H7 0.2469 0.1652 0.5793 0.081 Uiso calc R 1 . . H
  C8 0.3282(2) 0.0399(2) 0.7179(2) 0.0669(7) Uani d U 1 . . C
  H8 0.3862 0.0866 0.7878 0.087 Uiso calc R 1 . . H
  C9 0.3274(2) -0.0756(2) 0.7415(2) 0.0626(7) Uani d U 1 . . C
  C10 0.2400(2) -0.1417(2) 0.6365(3) 0.0729(7) Uani d U 1 . . C
  H10 0.2374 -0.2196 0.6504 0.081(8) Uiso calc R 1 . . H
  C11 0.1559(2) -0.0959(2) 0.5107(3) 0.0703(7) Uani d U 1 . . C
  H11 0.0974 -0.1429 0.4416 0.091 Uiso calc R 1 . . H
  C12 0.4204(2) -0.1279(3) 0.8760(2) 0.0845(9) Uani d U 1 . . C
  H121 0.4742 -0.0695 0.9369 0.110 Uiso calc R 1 . . H
  H122 0.4752 -0.1823 0.8604 0.110 Uiso calc R 1 . . H
  H123 0.3715 -0.1654 0.9166 0.110 Uiso calc 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 0.0650(12) 0.0550(13) 0.0596(12) 0.000 0.0275(10) 0.000
  N3 0.0822(14) 0.0590(13) 0.0583(11) -0.0002(9) 0.0304(10) -0.0006(9)
  C2 0.0584(11) 0.0596(14) 0.0575(12) -0.0044(10) 0.0327(10) -0.0060(10)
  C6 0.0533(12) 0.0585(13) 0.0557(12) -0.0015(9) 0.0299(10) -0.0026(10)
  C7 0.0742(13) 0.0562(14) 0.0611(13) 0.0003(10) 0.0343(11) 0.0026(10)
  C8 0.0764(14) 0.0685(15) 0.0595(14) -0.0045(12) 0.0338(11) -0.0052(11)
  C9 0.0612(13) 0.0747(16) 0.0640(14) 0.0071(10) 0.0389(12) 0.0085(11)
  C10 0.0825(15) 0.0557(14) 0.0859(17) -0.0019(12) 0.0424(14) 0.0103(13)
  C11 0.0739(14) 0.0624(15) 0.0718(15) -0.0065(11) 0.0302(12) 0.0023(12)
  C12 0.0837(17) 0.103(2) 0.0730(17) 0.0117(16) 0.0401(14) 0.0208(15)
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
  O1 C2 . 1.365(2) ?
  O1 C2 2 1.365(2) ?
  N3 C2 . 1.280(3) ?
  N3 N3 2 1.409(4) ?
  C2 C6 . 1.455(3) ?
  C6 C11 . 1.371(3) ?
  C6 C7 . 1.390(3) ?
  C7 C8 . 1.379(3) ?
  C7 H7 . 0.9300 ?
  C8 C9 . 1.382(3) ?
  C8 H8 . 0.9300 ?
  C9 C10 . 1.372(3) ?
  C9 C12 . 1.500(3) ?
  C10 C11 . 1.380(3) ?
  C10 H10 . 0.9300 ?
  C11 H11 . 0.9300 ?
  C12 H121 . 0.9600 ?
  C12 H122 . 0.9600 ?
  C12 H123 . 0.9600 ?