#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006099.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_2006099
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  590
_journal_page_last  592
_publ_section_title
;
 \a-1H-1,2,3,4-Tetrazole
;
loop_
_publ_author_name
 'Goddard, Richard'
 'Heinemann, Oliver'
 'Kr\"uger, Carl'
_chemical_name_common  tetrazole
_chemical_formula_sum  'C H2 N4'
_chemical_formula_weight  70.07
_chemical_melting_point  438
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
_cell_length_a  3.7250(10)
_cell_length_b  4.7730(10)
_cell_length_c  4.9360(10)
_cell_angle_alpha  107.03(2)
_cell_angle_beta  107.23(2)
_cell_angle_gamma  101.57(2)
_cell_volume  76.09(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.529
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs   .042
_refine_ls_wR_factor_obs   .099
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 C5  -.0210(5)  -.0582(4)  .5320(4)  .0432(4) Uani d . 1 . C
 N1  .1301(4)  .1086(3)  .8255(3)  .0445(4) Uani d . 1 . N
 N2  .3687(5)  .3823(4)  .8753(4)  .0561(5) Uani d . 1 . N
 N3  .3573(5)  .3769(4)  .6090(4)  .0546(5) Uani d . 1 . N
 N4  .1155(4)  .1037(4)  .3888(4)  .0475(4) Uani d . 1 . N
 H5  -.199(10) -.241(10) .439(10)   .077(10) Uiso d . 1 . H
 H1  .078(9) .064(9) .958(10) .082(10) 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
 C5  .0538(9)  .0418(9)  .0354(9)  .0037(7)  .0206(7)  .0205(7)
 N1  .0572(8)  .0458(8)  .0349(8)  .0050(6)  .0232(6)  .0231(6)
 N2  .0680(11)  .0490(9)  .0405(9)  -.0006(8)  .0203(8)  .0148(8)
 N3  .0681(10)  .0509(10)  .0487(11)  .0040(8)  .0282(8)  .0278(8)
 N4  .0616(8)  .0524(8)  .0341(7)  .0083(6)  .0240(6)  .0245(6)
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
 C5 N1 . 1.308(2) y
 C5 N4 . 1.315(2) y
 C5 H5 .  .88(4) y
 N1 N2 . 1.332(2) y
 N1 H1 .  .81(5) y
 N2 N3 . 1.295(3) y
 N3 N4 . 1.346(3) y