#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012360.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_2012360
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1436
_journal_page_last  1437
_publ_section_title
;
2-(1H-Tetrazol-1-yl)benzoic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Lyakhov, Alexander S.'
  'Gaponik, Pavel N.'
  'Voitekhovich, Sergei V.'
  'Ivashkevich, Ludmila S.'
  'Kulak, Alexander A.'
  'Ivashkevich, Oleg A.'
_chemical_formula_moiety  'C8 H6 N4 O2'
_chemical_formula_sum  'C8 H6 N4 O2'
_chemical_formula_iupac  'C8 H6 N4 O2'
_chemical_formula_weight  190.17
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  3.8410(10)
_cell_length_b  16.073(4)
_cell_length_c  13.234(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.15(2)
_cell_angle_gamma  90.00
_cell_volume  816.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.546
_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
  N1  .7659(2)  .11787(5)  .37068(6)  .0325(2) Uani d . 1 . . N
  N2  .9448(3)  .10356(6)  .45845(7)  .0444(3) Uani d . 1 . . N
  N3  .9235(3)  .17065(7)  .51131(8)  .0476(3) Uani d . 1 . . N
  N4  .7335(3)  .22903(6)  .46038(7)  .0423(2) Uani d . 1 . . N
  C5  .6410(3)  .19511(7)  .37417(9)  .0393(3) Uani d . 1 . . C
  H5  .516(4)  .2200(10)  .3189(13)  .056(4) Uiso d . 1 . . H
  C6  .7118(3)  .05210(6)  .29889(7)  .0311(2) Uani d . 1 . . C
  C7  .7803(3)  .06150(6)  .19593(7)  .0302(2) Uani d . 1 . . C
  C8  .7050(3)  -.00590(7)  .13267(8)  .0370(2) Uani d . 1 . . C
  H8  .747(4)  -.0004(9)  .0594(13)  .053(4) Uiso d . 1 . . H
  C9  .5729(3)  -.07948(7)  .17030(10)  .0432(3) Uani d . 1 . . C
  H9  .518(4)  -.1234(11)  .1251(12)  .057(4) Uiso d . 1 . . H
  C10  .5144(4)  -.08788(7)  .27227(10)  .0451(3) Uani d . 1 . . C
  H10  .429(4)  -.1382(11)  .2960(12)  .059(4) Uiso d . 1 . . H
  C11  .5800(3)  -.02159(7)  .33665(9)  .0399(3) Uani d . 1 . . C
  H11  .548(4)  -.0264(10)  .4080(13)  .058(4) Uiso d . 1 . . H
  C12  .9455(3)  .13766(6)  .15292(8)  .0328(2) Uani d . 1 . . C
  O1 1.0738(3)  .19278(5)  .20294(6)  .0468(2) Uani d . 1 . . O
  O2  .9448(3)  .13685(6)  .05348(6)  .0568(3) Uani d . 1 . . O
  H2 1.036(5)  .1855(13)  .0298(16)  .080(6) 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  .0431(5)  .0293(4)  .0254(4)  -.0005(3)  .0045(3)  .0000(3)
  N2  .0636(7)  .0407(5)  .0288(4)  .0019(4)  -.0024(4)  .0009(4)
  N3  .0683(7)  .0442(5)  .0303(5)  -.0023(5)  .0001(4)  -.0042(4)
  N4  .0557(6)  .0367(5)  .0347(5)  -.0012(4)  .0070(4)  -.0071(4)
  C5  .0504(6)  .0323(5)  .0352(5)  .0039(4)  .0020(5)  -.0046(4)
  C6  .0386(5)  .0269(4)  .0280(4)  .0011(4)  .0036(4)  -.0013(3)
  C7  .0355(5)  .0279(4)  .0273(4)  .0016(4)  .0029(3)  .0002(3)
  C8  .0439(6)  .0364(5)  .0308(5)  .0007(4)  .0036(4)  -.0053(4)
  C9  .0521(7)  .0317(5)  .0458(6)  -.0033(5)  .0035(5)  -.0092(4)
  C10  .0575(7)  .0289(5)  .0491(7)  -.0063(5)  .0073(5)  .0009(4)
  C11  .0530(7)  .0328(5)  .0343(5)  -.0042(5)  .0082(5)  .0030(4)
  C12  .0380(5)  .0320(5)  .0287(5)  .0016(4)  .0027(4)  .0027(3)
  O1  .0646(6)  .0407(5)  .0351(4)  -.0158(4)  .0023(4)  .0012(3)
  O2  .0951(8)  .0477(5)  .0276(4)  -.0212(5)  .0052(4)  .0046(3)
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 C5 . 1.3320(10)
  yes
  N1 N2 . 1.3570(10)
  yes
  N1 C6 . 1.4340(10)
  yes
  N2 N3 . 1.2890(10)
  yes
  N3 N4 . 1.359(2) yes
  N4 C5 . 1.307(2) yes
  C5 H5 .  .956(16) ?
  C6 C11 . 1.3853(14) ?
  C6 C7 . 1.4012(13) ?
  C7 C8 . 1.3958(14) ?
  C7 C12 . 1.4960(10)
  yes
  C8 C9 . 1.3835(16) ?
  C8 H8 .  .991(17) ?
  C9 C10 . 1.3792(18) ?
  C9 H9 .  .947(17) ?
  C10 C11 . 1.3842(16) ?
  C10 H10 .  .930(17) ?
  C11 H11 .  .958(18) ?
  C12 O1 . 1.2050(10)
  yes
  C12 O2 . 1.3160(10)
  yes
  O2 H2 .  .92(2) ?
_cod_database_code 2012360