#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012782.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_2012782
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o381
_journal_page_last  o383
_publ_section_title
;
Bis(5-phenyltetrazol-2-yl)methane
;
_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.'
  'Grigoriev, Yuri V.'
  'Ivashkevich, Ludmila S.'
_chemical_formula_moiety  'C15 H12 N8'
_chemical_formula_sum  'C15 H12 N8'
_chemical_formula_weight  304.33
_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  11.053(2)
_cell_length_b  7.409(2)
_cell_length_c  17.956(4)
_cell_angle_alpha  90
_cell_angle_beta  100.16(2)
_cell_angle_gamma  90
_cell_volume  1447.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.397
_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
  C1 0.12733(11) 0.45902(17) -0.09593(8) 0.0477(3) Uani d . 1 . . C
  H1A 0.1173(12) 0.518(2) -0.1466(8) 0.053(4) Uiso d . 1 . . H
  H1B 0.1127(13) 0.542(2) -0.0542(9) 0.057(4) Uiso d . 1 . . H
  N1A 0.31064(9) 0.35311(14) -0.01017(5) 0.0437(2) Uani d . 1 . . N
  N2A 0.25352(9) 0.39768(14) -0.07944(5) 0.0435(2) Uani d . 1 . . N
  N3A 0.32068(10) 0.37400(16) -0.13275(6) 0.0519(3) Uani d . 1 . . N
  N4A 0.42708(10) 0.31252(16) -0.09787(6) 0.0516(3) Uani d . 1 . . N
  C5A 0.41962(10) 0.30024(15) -0.02336(6) 0.0402(2) Uani d . 1 . . C
  C6A 0.52024(10) 0.23768(15) 0.03519(7) 0.0415(2) Uani d . 1 . . C
  C7A 0.50769(12) 0.2363(2) 0.11072(7) 0.0512(3) Uani d . 1 . . C
  H7A 0.4346(15) 0.278(2) 0.1254(9) 0.062(4) Uiso d . 1 . . H
  C8A 0.60299(14) 0.1781(2) 0.16584(8) 0.0595(3) Uani d . 1 . . C
  H8A 0.5926(15) 0.185(2) 0.2179(10) 0.065(4) Uiso d . 1 . . H
  C9A 0.71158(13) 0.1187(2) 0.14608(9) 0.0584(3) Uani d . 1 . . C
  H9A 0.7806(16) 0.070(2) 0.1858(10) 0.076(5) Uiso d . 1 . . H
  C10A 0.72538(12) 0.1201(2) 0.07121(9) 0.0565(3) Uani d . 1 . . C
  H10A 0.8000(15) 0.081(2) 0.0555(9) 0.071(5) Uiso d . 1 . . H
  C11A 0.63074(12) 0.17982(17) 0.01598(8) 0.0491(3) Uani d . 1 . . C
  H11A 0.6419(15) 0.184(2) -0.0358(10) 0.067(5) Uiso d . 1 . . H
  N1B 0.03684(9) 0.17582(13) -0.14913(5) 0.0428(2) Uani d . 1 . . N
  N2B 0.04398(9) 0.30665(13) -0.09793(5) 0.0427(2) Uani d . 1 . . N
  N3B -0.02780(11) 0.28286(16) -0.04728(6) 0.0531(3) Uani d . 1 . . N
  N4B -0.08581(11) 0.13010(16) -0.06540(6) 0.0531(3) Uani d . 1 . . N
  C5B -0.04471(9) 0.06613(16) -0.12719(6) 0.0397(2) Uani d . 1 . . C
  C6B -0.08221(9) -0.10783(16) -0.16309(6) 0.0397(2) Uani d . 1 . . C
  C7B -0.04800(11) -0.15581(18) -0.23142(7) 0.0458(3) Uani d . 1 . . C
  H7B -0.0021(13) -0.075(2) -0.2564(9) 0.059(4) Uiso d . 1 . . H
  C8B -0.08235(12) -0.32230(19) -0.26353(7) 0.0528(3) Uani d . 1 . . C
  H8B -0.0555(15) -0.356(2) -0.3121(9) 0.066(4) Uiso d . 1 . . H
  C9B -0.15069(12) -0.4402(2) -0.22802(8) 0.0538(3) Uani d . 1 . . C
  H9B -0.1710(15) -0.556(2) -0.2488(10) 0.075(5) Uiso d . 1 . . H
  C10B -0.18588(12) -0.39208(19) -0.16055(8) 0.0522(3) Uani d . 1 . . C
  H10B -0.2349(15) -0.471(2) -0.1343(9) 0.070(5) Uiso d . 1 . . H
  C11B -0.15178(11) -0.22668(18) -0.12797(7) 0.0458(3) Uani d . 1 . . C
  H11B -0.1763(12) -0.1904(19) -0.0810(8) 0.050(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
  C1 0.0459(6) 0.0418(6) 0.0534(7) 0.0008(5) 0.0027(5) -0.0002(5)
  N1A 0.0429(5) 0.0460(5) 0.0419(5) -0.0017(4) 0.0068(4) 0.0000(4)
  N2A 0.0446(5) 0.0434(5) 0.0418(5) -0.0029(4) 0.0058(4) -0.0002(4)
  N3A 0.0537(6) 0.0587(6) 0.0439(5) -0.0031(5) 0.0105(4) 0.0011(5)
  N4A 0.0494(6) 0.0613(7) 0.0459(5) -0.0016(5) 0.0129(4) -0.0004(5)
  C5A 0.0422(6) 0.0364(5) 0.0434(5) -0.0054(4) 0.0112(4) -0.0016(4)
  C6A 0.0400(5) 0.0362(5) 0.0485(6) -0.0039(4) 0.0086(4) -0.0005(4)
  C7A 0.0456(6) 0.0580(7) 0.0516(7) 0.0026(6) 0.0127(5) 0.0030(6)
  C8A 0.0613(8) 0.0669(9) 0.0499(7) 0.0007(7) 0.0091(6) 0.0081(6)
  C9A 0.0500(7) 0.0572(8) 0.0648(8) 0.0010(6) 0.0008(6) 0.0099(6)
  C10A 0.0432(6) 0.0555(8) 0.0712(9) 0.0033(6) 0.0112(6) 0.0026(6)
  C11A 0.0464(6) 0.0486(7) 0.0540(7) -0.0013(5) 0.0132(5) -0.0019(5)
  N1B 0.0413(5) 0.0447(5) 0.0428(5) -0.0008(4) 0.0087(4) -0.0023(4)
  N2B 0.0407(5) 0.0432(5) 0.0434(5) 0.0027(4) 0.0054(4) -0.0023(4)
  N3B 0.0567(6) 0.0559(6) 0.0488(6) 0.0000(5) 0.0147(5) -0.0071(5)
  N4B 0.0570(6) 0.0570(6) 0.0489(6) -0.0049(5) 0.0197(5) -0.0072(5)
  C5B 0.0346(5) 0.0463(6) 0.0379(5) 0.0032(4) 0.0054(4) 0.0027(4)
  C6B 0.0326(5) 0.0460(6) 0.0395(5) 0.0008(4) 0.0030(4) 0.0018(4)
  C7B 0.0414(6) 0.0535(7) 0.0428(6) -0.0014(5) 0.0085(5) 0.0007(5)
  C8B 0.0504(7) 0.0606(8) 0.0466(6) 0.0002(6) 0.0065(5) -0.0091(6)
  C9B 0.0460(6) 0.0518(7) 0.0592(8) -0.0037(5) -0.0028(5) -0.0075(6)
  C10B 0.0425(6) 0.0528(7) 0.0592(7) -0.0071(5) 0.0033(5) 0.0065(6)
  C11B 0.0408(5) 0.0543(7) 0.0423(6) -0.0017(5) 0.0077(4) 0.0040(5)
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
  C1 N2A . 1.4470(16) yes
  C1 N2B . 1.4535(16) yes
  C1 H1A . 0.997(15) ?
  C1 H1B . 1.003(15) ?
  N1A C5A . 1.3271(15) yes
  N1A N2A . 1.3333(14) yes
  N2A N3A . 1.3223(14) yes
  N3A N4A . 1.3127(16) yes
  N4A C5A . 1.3579(15) yes
  C5A C6A . 1.4645(17) yes
  C6A C7A . 1.3873(17) ?
  C6A C11A . 1.3939(17) ?
  C7A C8A . 1.3812(19) ?
  C7A H7A . 0.945(16) ?
  C8A C9A . 1.382(2) ?
  C8A H8A . 0.964(16) ?
  C9A C10A . 1.379(2) ?
  C9A H9A . 1.014(19) ?
  C10A C11A . 1.3812(19) ?
  C10A H10A . 0.961(16) ?
  C11A H11A . 0.959(17) ?
  N1B C5B . 1.3242(15) yes
  N1B N2B . 1.3287(13) yes
  N2B N3B . 1.3200(15) yes
  N3B N4B . 1.3131(16) yes
  N4B C5B . 1.3564(15) yes
  C5B C6B . 1.4677(16) yes
  C6B C11B . 1.3913(16) ?
  C6B C7B . 1.3922(16) ?
  C7B C8B . 1.3860(19) ?
  C7B H7B . 0.949(15) ?
  C8B C9B . 1.382(2) ?
  C8B H8B . 1.001(16) ?
  C9B C10B . 1.383(2) ?
  C9B H9B . 0.946(18) ?
  C10B C11B . 1.3813(19) ?
  C10B H10B . 0.973(17) ?
  C11B H11B . 0.968(14) ?