#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008828.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_2008828
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
1-Propargyl-5-p-tolyl-1H-tetrazole and
2-propargyl-5-p-tolyl-1H-tetrazole
;
_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
  'Achamlade, S.'
  'El Hallaoui, A.'
  'Hasnaoui, A.'
  'Elachqar, A.'
  'El Hajji, S.'
  'Bellan, J.'
  'Lopez, J.'
  'Pierrot, M.'
_chemical_formula_sum  'C11 H10 N4'
_chemical_formula_weight  198.23
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  -X,-Y,-Z
  -X,+Y+1/2,-Z+1/2
  +X,-Y+1/2,+Z+1/2
_cell_length_a  11.4730(10)
_cell_length_b  7.2800(10)
_cell_length_c  12.5460(10)
_cell_angle_alpha  90.0000(10)
_cell_angle_beta  91.0200(10)
_cell_angle_gamma  90.0000(10)
_cell_volume  1047.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.257
_exptl_crystal_density_meas  1.250
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_occupancy
  N1 0.12266(5) 0.35759(7) 0.73033(4) 0.0509(3) Uij 1.00
  N2 0.08848(6) 0.47890(8) 0.65439(6) 0.0654(4) Uij 1.00
  C6 0.26118(6) 0.08973(9) 0.74091(5) 0.0473(4) Uij 1.00
  N4 0.21627(6) 0.29117(9) 0.58761(5) 0.0657(4) Uij 1.00
  C5 0.20100(6) 0.24289(9) 0.68799(5) 0.0494(4) Uij 1.00
  C7 0.27641(7) -0.07270(10)
  0.68439(6) 0.0564(4) Uij 1.00
  C11 0.30728(7) 0.10330(10)
  0.84344(6) 0.0568(4) Uij 1.00
  C13 0.09093(6) 0.54040(10)
  0.88695(6) 0.0539(4) Uij 1.00
  C12 0.06746(6) 0.36467(9) 0.83445(6) 0.0547(4) Uij 1.00
  C8 0.33605(7) -0.21600(10)
  0.73086(7) 0.0654(5) Uij 1.00
  N3 0.14540(7) 0.43656(9) 0.56987(5) 0.0732(5) Uij 1.00
  C10 0.36593(7) -0.04270(10)
  0.88784(6) 0.0666(5) Uij 1.00
  C14 0.10838(7) 0.68310(10)
  0.92570(6) 0.0646(5) Uij 1.00
  C9 0.38195(7) -0.20450(10)
  0.83362(7) 0.0662(5) Uij 1.00
  C15 0.44304(9) -0.36590(10)
  0.88530(9) 0.0996(7) Uij 1.00
  H7 0.24651 -0.08329 0.61269 0.05000 Uiso 1.00
  H11 0.29708 0.21346 0.88424 0.05000 Uiso 1.00
  H12A 0.09706 0.26657 0.87835 0.05000 Uiso 1.00
  H12B -0.01534 0.35117 0.82505 0.05000 Uiso 1.00
  H8 0.34595 -0.32789 0.69156 0.05000 Uiso 1.00
  H10 0.39703 -0.03172 0.95914 0.05000 Uiso 1.00
  H14 0.12178 0.80177 0.95700 0.05000 Uiso 1.00
  H15A 0.44664 -0.46708 0.83640 0.05000 Uiso 0.50
  H15B 0.40204 -0.40288 0.94780 0.05000 Uiso 0.50
  H15C 0.52064 -0.32858 0.90520 0.05000 Uiso 0.50
  H15D 0.37284 -0.43828 0.90580 0.05000 Uiso 0.50
  H15E 0.46654 -0.31108 0.95740 0.05000 Uiso 0.50
  H15F 0.51214 -0.40648 0.84660 0.05000 Uiso 0.50
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 0.0635(4) 0.0433(3) 0.0458(4) 0.0046(3) -.0003(3) 0.0043(3)
  N2 0.0850(5) 0.0510(4) 0.0601(5) 0.0089(3) -.0076(4) 0.0093(3)
  C6 0.0512(4) 0.0464(4) 0.0442(4) -.0003(3) 0.0039(3) 0.0031(3)
  N4 0.0895(5) 0.0613(4) 0.0464(4) 0.0071(4) 0.0026(3) 0.0096(3)
  C5 0.0614(5) 0.0454(4) 0.0413(5) -.0011(3) 0.0010(3) 0.0004(3)
  C7 0.0640(5) 0.0543(5) 0.0509(5) 0.0016(4) 0.0060(4) -.0033(3)
  C11 0.0661(5) 0.0538(5) 0.0503(5) 0.0039(4) -.0030(4) 0.0003(3)
  C13 0.0571(5) 0.0513(5) 0.0535(5) 0.0024(4) 0.0076(4) -.0010(3)
  C12 0.0586(5) 0.0481(4) 0.0576(5) 0.0008(4) 0.0095(4) 0.0011(3)
  C8 0.0654(6) 0.0483(5) 0.0827(6) 0.0069(4) 0.0187(5) -.0028(4)
  N3 0.1009(6) 0.0643(5) 0.0542(5) 0.0088(4) -.0037(4) 0.0137(3)
  C10 0.0635(5) 0.0809(6) 0.0553(5) 0.0051(5) -.0061(4) 0.0138(4)
  C14 0.0810(6) 0.0544(5) 0.0584(5) -.0039(4) 0.0056(4) -.0095(4)
  C9 0.0536(5) 0.0639(5) 0.0812(6) 0.0104(4) 0.0105(4) 0.0209(4)
  C15 0.0779(7) 0.0958(7) 0.1253(9) 0.0294(6) 0.0195(6) 0.0373(6)
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
  N1 N2 . . 1.3520(10)
  ?
  N1 C5 . . 1.3430(10)
  ?
  N1 C12 . . 1.4630(10)
  ?
  N2 N3 . . 1.2920(10)
  ?
  C6 C5 . . 1.4640(10)
  ?
  C6 C7 . . 1.3910(10)
  ?
  C6 C11 . . 1.3860(10)
  ?
  N4 C5 . . 1.3220(10)
  ?
  N4 N3 . . 1.3510(10)
  ?
  C7 C8 . . 1.372(2) ?
  C11 C10 . . 1.371(2) ?
  C13 C12 . . 1.4620(10)
  ?
  C13 C14 . . 1.163(2) ?
  C8 C9 . . 1.386(2) ?
  C10 C9 . . 1.374(2) ?
  C9 C15 . . 1.508(2) ?