data_2010589
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  256
_journal_page_last  257
_publ_section_title
;
1-(2,4,6-Trimethylphenyl)-1H-1,2,3,4-tetrazole
;
loop_
_publ_author_name
  'Lyakhov, Alexander S.'
  'Ivashkevich, Dmitri O.'
  'Gaponik, Pavel N.'
  'Grigoriev, Yuri V.'
  'Ivashkevich, Ludmila S.'
_chemical_name_common  '1-(2,4,6-trimethylphenyl)tetrazole'
_chemical_formula_moiety  'C10 H12 N4'
_chemical_formula_sum  'C10 H12 N4'
_chemical_formula_weight  188.24
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
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  8.220(2)
_cell_length_b  7.2950(10)
_cell_length_c  17.470(4)
_cell_angle_alpha  90.00
_cell_angle_beta  100.97(2)
_cell_angle_gamma  90.00
_cell_volume  1028.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.216
_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  .9784(2)  .8232(2)  .16103(10)  .0518(5) Uani d . 1 . . N
  N2  .9553(3)  .6539(3)  .12982(13)  .0759(6) Uani d . 1 . . N
  N3  .8467(3)  .5751(3)  .16355(15)  .0852(7) Uani d . 1 . . N
  N4  .7980(3)  .6876(3)  .21636(14)  .0775(6) Uani d . 1 . . N
  C5  .8809(3)  .8389(3)  .21348(15)  .0657(6) Uani d . 1 . . C
  C11 1.0873(2)  .9539(3)  .13535(11)  .0481(5) Uani d . 1 . . C
  C12 1.0171(2) 1.1062(3)  .09339(11)  .0496(5) Uani d . 1 . . C
  C13 1.1251(3) 1.2309(3)  .06940(13)  .0580(5) Uani d . 1 . . C
  C14 1.2951(3) 1.2060(3)  .08470(13)  .0615(6) Uani d . 1 . . C
  C15 1.3587(3) 1.0532(3)  .12724(14)  .0611(6) Uani d . 1 . . C
  C16 1.2581(2)  .9250(3)  .15358(12)  .0543(5) Uani d . 1 . . C
  C17  .8336(3) 1.1381(4)  .07468(16)  .0635(6) Uani d . 1 . . C
  C18 1.4069(4) 1.3416(5)  .0555(2)  .0887(9) Uani d . 1 . . C
  C19 1.3321(3)  .7641(4)  .20228(18)  .0766(7) Uani d . 1 . . C
  H5  .875(3)  .950(4)  .2439(17)  .093(9) Uiso d . 1 . . H
  H13 1.078(3) 1.334(3)  .0417(14)  .072(7) Uiso d . 1 . . H
  H15 1.474(3) 1.034(4)  .1388(15)  .077(7) Uiso d . 1 . . H
  H17A  .767(4) 1.028(4)  .0547(17)  .094(9) Uiso d . 1 . . H
  H17B  .809(4) 1.227(4)  .0308(17)  .090 Uiso d . 1 . . H
  H17C  .790(3) 1.192(4)  .1157(17)  .090 Uiso d . 1 . . H
  H18A 1.348(4) 1.444(4)  .0329(17)  .090 Uiso d . 1 . . H
  H18B 1.435(3) 1.287(4)  .0086(17)  .090 Uiso d . 1 . . H
  H18C 1.502(4) 1.367(4)  .0948(17)  .090 Uiso d . 1 . . H
  H19A 1.296(3)  .765(4)  .2523(17)  .090 Uiso d . 1 . . H
  H19B 1.448(4)  .762(4)  .2032(17)  .090 Uiso d . 1 . . H
  H19C 1.303(4)  .660(4)  .1765(17)  .090 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  .0498(9)  .0442(9)  .0642(10)  -.0009(7)  .0178(8)  -.0037(7)
  N2  .0941(15)  .0520(11)  .0877(14)  -.0104(10)  .0327(12)  -.0140(10)
  N3  .0925(16)  .0601(12)  .1078(17)  -.0236(11)  .0309(14)  -.0047(12)
  N4  .0658(12)  .0683(12)  .1054(17)  -.0109(10)  .0344(12)  .0040(12)
  C5  .0595(13)  .0574(13)  .0883(16)  -.0055(10)  .0344(12)  -.0049(12)
  C11  .0455(10)  .0461(10)  .0554(10)  .0005(8)  .0160(8)  -.0015(8)
  C12  .0451(10)  .0487(10)  .0560(10)  .0045(8)  .0121(8)  -.0041(8)
  C13  .0585(12)  .0538(12)  .0632(12)  .0034(10)  .0153(10)  .0049(10)
  C14  .0549(12)  .0624(13)  .0698(13)  -.0045(10)  .0183(10)  .0054(10)
  C15  .0436(11)  .0705(14)  .0706(13)  .0020(10)  .0139(10)  .0047(11)
  C16  .0472(10)  .0565(11)  .0604(11)  .0047(9)  .0135(9)  .0024(9)
  C17  .0499(12)  .0618(14)  .0785(15)  .0071(11)  .0114(11)  -.0030(12)
  C18  .0717(17)  .091(2)  .107(2)  -.0164(15)  .0253(16)  .0242(18)
  C19  .0628(15)  .0777(17)  .0893(19)  .0156(13)  .0142(14)  .0190(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
  N1 C5 . 1.332(3) yes
  N1 N2 . 1.349(2) yes
  N1 C11 . 1.437(2) yes
  N2 N3 . 1.294(3) yes
  N3 N4 . 1.351(3) yes
  N4 C5 . 1.303(3) yes
  C11 C12 . 1.395(3) yes
  C11 C16 . 1.395(3) yes
  C12 C13 . 1.390(3) yes
  C12 C17 . 1.500(3) no
  C13 C14 . 1.384(3) yes
  C14 C15 . 1.386(3) yes
  C14 C18 . 1.504(3) no
  C15 C16 . 1.384(3) yes
  C16 C19 . 1.508(3) no
  C5 H5 .  .98(3) no
  C13 H13 .  .94(3) no
  C15 H15 .  .94(3) no
  C17 H17A . 1.00(3) no
  C17 H17B . 1.00(3) no
  C17 H17C .  .94(3) no
  C18 H18A .  .93(3) no
  C18 H18B .  .98(3) no
  C18 H18C .  .95(3) no
  C19 H19A .  .97(3) no
  C19 H19B .  .95(3) no
  C19 H19C .  .89(3) no