#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008098.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_2008098
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  129
_journal_page_last  131
_publ_section_title  '1-Phenyltetrazole'
loop_
_publ_author_name
  'Takehiro Matsunaga'
  'Yoshio Ohno'
  'Yoshiaki Akutsu'
  'Mitsuru Arai'
  'Masamitsu Tamura'
  'Mitsuaki Iida'
_chemical_formula_moiety  'C7 H6 N4'
_chemical_formula_sum  'C7 H6 N4'
_chemical_formula_weight  146.15
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  '+x,+y,+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2+x,1/2-y,+z'
_cell_length_a  15.146(6)
_cell_length_b  10.936(4)
_cell_length_c  4.3280(10)
_cell_angle_alpha  90
_cell_angle_beta  97.50(2)
_cell_angle_gamma  90
_cell_volume  710.7(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  296
_exptl_crystal_density_diffrn  1.3659
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
  C1 0.25686(7) 0.67620(10)
  0.4358(2) 0.0653(7) Uij 1.00
  C2 0.39375(6) 0.70214(8) 0.1671(2) 0.0459(5) Uij 1.00
  C3 0.47532(6) 0.64798(8) 0.1457(2) 0.0589(6) Uij 1.00
  C4 0.53456(6) 0.71120(10)
  -0.0183(2) 0.0697(7) Uij 1.00
  C5 0.51323(7) 0.82320(10)
  -0.1518(2) 0.0693(7) Uij 1.00
  C7 0.37104(6) 0.81408(9) 0.0373(2) 0.0554(6) Uij 1.00
  N1 0.33215(5) 0.63807(7) 0.3325(2) 0.0492(5) Uij 1.00
  N2 0.34476(5) 0.52046(7) 0.4205(2) 0.0714(6) Uij 1.00
  C6 0.43133(7) 0.87506(9) -0.1243(2) 0.0655(7) Uij 1.00
  N4 0.22249(5) 0.58693(9) 0.5792(2) 0.0767(6) Uij 1.00
  N3 0.27853(6) 0.49099(9) 0.5681(2) 0.0784(7) Uij 1.00
  H1 0.23890 0.75080 0.38950 0.08600 Uiso 1.00
  H6 0.41673 0.95356 -0.21619 0.07700 Uiso 1.00
  H3 0.48942 0.56888 0.23482 0.08000 Uiso 1.00
  H4 0.59166 0.67619 -0.03542 0.10100 Uiso 1.00
  H5 0.55473 0.86594 -0.26260 0.09000 Uiso 1.00
  H7 0.3168 0.8524 0.050 0.075 Uiso 1.00
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
  C1 0.0565(7) 0.0618(8) 0.0779(8) 0.0009(6) 0.0187(6) -.0014(6)
  C2 0.0479(6) 0.0451(6) 0.0441(6) -.0022(5) 0.0068(5) -.0081(5)
  C3 0.0551(7) 0.0562(7) 0.0649(7) 0.0058(5) 0.0134(5) -.0077(6)
  C4 0.0565(7) 0.0808(8) 0.0721(8) 0.0007(6) 0.0186(6) -.0219(7)
  C5 0.0693(8) 0.0763(9) 0.0627(8) -.0188(7) 0.0189(6) -.0141(6)
  C7 0.0538(6) 0.0488(7) 0.0627(7) 0.0014(5) 0.0094(5) -.0034(5)
  N1 0.0508(5) 0.0415(5) 0.0547(5) 0.0030(4) 0.0099(4) -.0042(4)
  N2 0.0750(7) 0.0465(6) 0.0929(7) 0.0049(5) 0.0246(5) 0.0083(5)
  C6 0.0725(8) 0.0548(7) 0.0680(7) -.0108(6) 0.0089(6) -.0008(6)
  N4 0.0636(6) 0.0732(7) 0.0940(8) -.0106(5) 0.0262(5) 0.0016(6)
  N3 0.0772(7) 0.0610(7) 0.0972(8) -.0093(6) 0.0238(6) 0.0094(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
  C1 N1 . . 1.344(2) yes
  C1 N4 . . 1.302(2) yes
  C2 C3 . . 1.384(2) no
  C2 C7 . . 1.372(2) no
  C2 N1 . . 1.431(2) yes
  C3 C4 . . 1.398(2) no
  C4 C5 . . 1.375(2) no
  C5 C6 . . 1.383(2) no
  C7 C6 . . 1.391(2) no
  N1 N2 . . 1.348(2) yes
  N2 N3 . . 1.298(2) yes
  N4 N3 . . 1.354(2) yes
  C1 H(1) . . 0.875(2) no
  C3 H(3) . . 0.9600(10)
  no
  C4 H(4) . . 0.9570(10)
  no
  C5 H(5) . . 0.960(2) no
  C7 H(7) . . 0.930(8) no
  C6 H(6) . . 0.9600(10)
  no