#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010614.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_2010614
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  235
_journal_page_last  236
_publ_section_title
;
 2,2-Dimethyl-1-(2,4,6-trinitrophenyl)hydrazine
;
loop_
_publ_author_name
  'Quail, J. Wilson'
  'Weil, John A.'
  'Singh, Malvinder P.'
_chemical_name_common  2,2-dimethyl-1-picrylhydrazine
_chemical_formula_moiety  'C8 H9 N5 O6'
_chemical_formula_sum  'C8 H9 N5 O6'
_chemical_formula_weight  271.20
_chemical_melting_point  '138-140'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  6.5156(7)
_cell_length_b  8.2006(11)
_cell_length_c  20.6704(14)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1104.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.631
_diffrn_ambient_temperature  123(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  .1670(2)  .29234(17)  .37985(7)  .0122(3) Uani d . 1 . . C
  C2  .1438(2)  .40131(18)  .43288(7)  .0126(3) Uani d . 1 . . C
  C3  -.0218(2)  .50554(17)  .43987(7)  .0138(3) Uani d . 1 . . C
  H3  -.0306  .5768  .4760  .017 Uiso calc R 1 . . H
  C4  -.1734(2)  .50403(19)  .39351(7)  .0135(3) Uani d . 1 . . C
  C5  -.1581(2)  .40465(19)  .33881(7)  .0137(3) Uani d . 1 . . C
  H5  -.2627  .4053  .3068  .016 Uiso calc R 1 . . H
  C6  .0100(2)  .30665(17)  .33228(7)  .0120(3) Uani d . 1 . . C
  C71  .4635(3)  -.0231(2)  .31116(8)  .0174(3) Uani d . 1 . . C
  H71A  .5069  .0555  .2782  .026 Uiso calc R 1 . . H
  H71B  .4412  -.1298  .2909  .026 Uiso calc R 1 . . H
  H71C  .5702  -.0325  .3443  .026 Uiso calc R 1 . . H
  C72  .1869(3)  -.0885(2)  .38630(8)  .0187(3) Uani d . 1 . . C
  H72A  .2890  -.1140  .4196  .028 Uiso calc R 1 . . H
  H72B  .1515  -.1881  .3626  .028 Uiso calc R 1 . . H
  H72C  .0634  -.0440  .4068  .028 Uiso calc R 1 . . H
  N1  .3153(2)  .17874(17)  .37546(7)  .0156(3) Uani d . 1 . . N
  H1  .4360  .1945  .3935  .019 Uiso calc R 1 . . H
  N2  .2872(2)  .39574(16)  .48659(6)  .0143(2) Uani d . 1 . . N
  N4  -.3534(2)  .60611(18)  .40141(7)  .0171(3) Uani d . 1 . . N
  N6  .0318(2)  .22711(16)  .26857(6)  .0139(2) Uani d . 1 . . N
  N7  .2723(2)  .03271(16)  .34104(6)  .0138(2) Uani d . 1 . . N
  O21  .4622(2)  .34351(15)  .47657(6)  .0180(2) Uani d . 1 . . O
  O22  .2284(2)  .44183(17)  .54008(6)  .0232(3) Uani d . 1 . . O
  O41  -.3559(2)  .70268(17)  .44722(7)  .0285(3) Uani d . 1 . . O
  O42  -.4949(2)  .58919(15)  .36294(6)  .0208(3) Uani d . 1 . . O
  O61  .1907(2)  .25165(15)  .23855(6)  .0191(2) Uani d . 1 . . O
  O62  -.1155(2)  .15051(17)  .24792(6)  .0220(3) Uani d . 1 . . O
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  .0121(6)  .0101(6)  .0144(6)  .0013(5)  .0018(5)  .0016(5)
  C2  .0130(6)  .0106(5)  .0143(6)  .0002(5)  .0001(5)  .0007(5)
  C3  .0160(6)  .0100(5)  .0154(6)  .0014(5)  .0025(6)  -.0001(5)
  C4  .0136(6)  .0108(6)  .0162(6)  .0042(5)  .0036(5)  .0026(5)
  C5  .0142(6)  .0125(6)  .0144(6)  .0020(6)  .0009(5)  .0017(5)
  C6  .0137(6)  .0106(5)  .0118(6)  .0003(5)  .0015(5)  .0001(5)
  C71  .0146(6)  .0201(7)  .0176(7)  .0050(6)  .0023(5)  -.0030(6)
  C72  .0213(8)  .0158(6)  .0192(7)  .0020(7)  .0040(6)  .0006(6)
  N1  .0127(5)  .0150(5)  .0193(6)  .0041(5)  -.0032(5)  -.0044(5)
  N2  .0158(6)  .0112(5)  .0159(5)  -.0014(5)  -.0012(5)  -.0004(5)
  N4  .0172(6)  .0144(6)  .0198(6)  .0055(6)  .0039(5)  .0026(5)
  N6  .0156(6)  .0131(5)  .0132(5)  .0030(5)  .0004(5)  .0002(5)
  N7  .0145(6)  .0106(5)  .0162(5)  .0031(5)  .0013(5)  -.0023(5)
  O21  .0153(5)  .0179(5)  .0209(5)  .0025(5)  -.0039(4)  .0004(5)
  O22  .0243(6)  .0297(7)  .0156(5)  -.0024(6)  -.0009(5)  -.0067(5)
  O41  .0309(7)  .0243(6)  .0302(7)  .0144(6)  .0014(6)  -.0092(5)
  O42  .0161(5)  .0220(5)  .0242(6)  .0062(5)  .0002(5)  .0029(5)
  O61  .0202(6)  .0205(5)  .0166(5)  -.0008(5)  .0066(5)  .0003(5)
  O62  .0177(5)  .0244(6)  .0237(6)  -.0015(5)  -.0018(5)  -.0087(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 N1 . 1.3451(19) ?
  C1 C2 . 1.422(2) ?
  C1 C6 . 1.423(2) ?
  C2 C3 . 1.384(2) ?
  C2 N2 . 1.452(2) ?
  C3 C4 . 1.376(2) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.397(2) ?
  C4 N4 . 1.450(2) ?
  C5 C6 . 1.366(2) ?
  C5 H5 .  .9500 ?
  C6 N6 . 1.4764(19) ?
  C71 N7 . 1.464(2) ?
  C71 H71A .  .9800 ?
  C71 H71B .  .9800 ?
  C71 H71C .  .9800 ?
  C72 N7 . 1.474(2) ?
  C72 H72A .  .9800 ?
  C72 H72B .  .9800 ?
  C72 H72C .  .9800 ?
  N1 N7 . 1.4207(18) ?
  N1 H1 .  .8800 ?
  N2 O22 . 1.2297(18) ?
  N2 O21 . 1.2354(18) ?
  N4 O42 . 1.226(2) ?
  N4 O41 . 1.2346(19) ?
  N6 O62 . 1.2236(19) ?
  N6 O61 . 1.2237(18) ?