#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011739.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_2011739
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  185
_journal_page_last  186
_publ_section_title
;
1,5-Diamino-1H-1,2,3,4-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
  'Lyakhov, Alexander S.'
  'Gaponik, Pavel N.'
  'Voitekhovich, Sergei V.'
_chemical_name_common  ' 1,5-diaminotetrazole'
_chemical_formula_moiety  'C H4 N6'
_chemical_formula_sum  'C H4 N6'
_chemical_formula_weight  100.10
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  6.7800(10)
_cell_length_b  6.1120(10)
_cell_length_c  10.694(2)
_cell_angle_alpha  90.00
_cell_angle_beta  107.250(10)
_cell_angle_gamma  90.00
_cell_volume  423.20(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.571
_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  .70568(13)  .18350(14)  .43618(7)  .0308(2) Uani d . 1 . . N
  N2  .69412(15)  .40275(16)  .41203(9)  .0394(3) Uani d . 1 . . N
  N3  .77516(15)  .49478(15)  .52286(9)  .0418(3) Uani d . 1 . . N
  N4  .84106(15)  .34528(14)  .62148(8)  .0361(3) Uani d . 1 . . N
  C5  .79648(14)  .15085(16)  .56482(8)  .0285(2) Uani d . 1 . . C
  N5  .63818(17)  .02231(16)  .34251(8)  .0399(3) Uani d . 1 . . N
  N6  .82467(16)  -.04594(16)  .62126(9)  .0417(3) Uani d . 1 . . N
  H5A  .501(3)  .040(3)  .3075(16)  .052(4) Uiso d . 1 . . H
  H5B  .697(2)  .052(3)  .2778(16)  .057(4) Uiso d . 1 . . H
  H6A  .912(3)  -.057(3)  .7081(18)  .063(5) Uiso d . 1 . . H
  H6B  .804(2)  -.162(3)  .5706(16)  .048(4) 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  .0385(4)  .0283(4)  .0209(4)  -.0004(3)  .0016(3)  -.0001(3)
  N2  .0522(5)  .0296(5)  .0299(4)  .0007(4)  .0025(4)  .0046(3)
  N3  .0583(6)  .0282(5)  .0332(5)  -.0005(4)  .0049(4)  .0011(3)
  N4  .0500(5)  .0274(4)  .0257(4)  -.0021(3)  .0034(4)  -.0027(3)
  C5  .0334(4)  .0277(5)  .0209(4)  .0005(3)  .0025(3)  -.0008(3)
  N5  .0516(6)  .0377(5)  .0244(4)  -.0069(4)  .0020(4)  -.0072(3)
  N6  .0613(6)  .0272(5)  .0267(4)  .0019(4)  -.0022(4)  .0020(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 . 1.3450(10)
  yes
  N1 N2 . 1.3630(10)
  yes
  N1 N5 . 1.3830(10)
  yes
  N2 N3 . 1.2790(10)
  yes
  N3 N4 . 1.3670(10)
  yes
  N4 C5 . 1.3270(10)
  yes
  C5 N6 . 1.3340(10)
  yes
  N5 H5A .  .90(2) ?
  N5 H5B .  .91(2) ?
  N6 H6A .  .94(2) ?
  N6 H6B .  .88(2) ?
_cod_database_code 2011739