#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010226.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_2010226
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1790
_journal_page_last  1792
_publ_section_title
;
Trinitromethane
;
loop_
_publ_author_name
  'Schodel, H.'
  'Dienelt, R.'
  'Bock, H.'
_chemical_formula_sum  'C1 H1 N3 O6'
_chemical_formula_weight  151.05
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_cell_length_a  10.3580(10)
_cell_length_b  10.3580(10)
_cell_length_c  10.3580(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1111.3
_cell_formula_units_Z  8
_cell_measurement_temperature  200
_exptl_crystal_density_diffrn  1.806
_refine_ls_R_factor_obs  0.0317
_refine_ls_wR_factor_obs  0.0772
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  O(1) 1.02660(10)
  .86750(10)
  .78210(10)
  0.0570(10)
  O(2) .97630(10)
  .66540(10)
  .78750(10)
  0.0530(10)
  N(1) .95150(10)
  .77890(10)
  .79120(10)
  0.0330(10)
  C(1) .81140(10)
  .8114 .8114 0.0240(10)
  H(1) .7613(14) .7613 .7613 0.030(6)
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
  O(1) 0.0260(10)
  0.0670(10)
  0.0780(10)
  0.0120(10)
  0.0050(10)
  -0.0060(10)
  O(2) 0.0540(10)
  0.0500(10)
  0.0560(10)
  -0.0110(10)
  -0.0070(10)
  0.0270(10)
  N(1) 0.0290(10)
  0.0450(10)
  0.0260(10)
  -0.0010(10)
  -0.0010(10)
  0.0090(10)
  C(1) 0.0240(10)
  0.024 0.024 0.0010(10)
  0.001 0.001
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O(1) N(1) 1.207(2) yes
  O(2) N(1) 1.205(2) yes
  N(1) C(1) 1.5050(10)
  yes
  C(1) H(1) 0.90(2) yes