#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012939.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_2012939
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o580
_journal_page_last  o581
_publ_section_title
;
4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane (TEX):
a nitramine with an exceptionally high density
;
loop_
_publ_author_name
  'Karaghiosoff, Konstantin'
  'Klap\"otke, Thomas M.'
  'Michailovski, Alexej'
  'Holl, Gerhard'
_chemical_name_common  'TEX'
_chemical_formula_moiety  'C6 H6 N4 O8'
_chemical_formula_sum  'C6 H6 N4 O8'
_chemical_formula_iupac  'C6 H6 N4 O8'
_chemical_formula_weight  262.15
_chemical_temperature_decomposition_gt  473
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  6.8360(12)
_cell_length_b  7.6404(14)
_cell_length_c  8.7765(16)
_cell_angle_alpha  82.37(2)
_cell_angle_beta  75.05(2)
_cell_angle_gamma  79.46(2)
_cell_volume  433.64(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  200(2)
_exptl_crystal_density_diffrn  2.0076(6)
_diffrn_ambient_temperature  200(2)
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value
'decomp. > 473' was changed to '473' - it should be numeric
and without a unit designator.

Adriana Daskevic, 2011-06-17
;

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 0.33969(18) 0.44852(15) 0.16131(14) 0.0147(3) Uani d . 1 . . N
  N11 0.25635(19) 0.61331(16) 0.09075(16) 0.0190(3) Uani d . 1 . . N
  O111 0.16876(19) 0.60570(16) -0.01222(16) 0.0287(3) Uani d . 1 . . O
  O211 0.2887(2) 0.74885(15) 0.13161(17) 0.0334(3) Uani d . 1 . . O
  C1 0.4157(2) 0.46362(18) 0.29802(17) 0.0160(3) Uani d . 1 . . C
  H1 0.492(3) 0.561(2) 0.277(2) 0.016(4) Uiso d . 1 . . H
  C2 0.5403(2) 0.28002(18) 0.34348(17) 0.0159(3) Uani d . 1 . . C
  H2 0.677(3) 0.291(2) 0.341(2) 0.015(4) Uiso d . 1 . . H
  N3 0.53746(18) 0.15391(15) 0.23494(15) 0.0156(3) Uani d . 1 . . N
  N31 0.69513(19) 0.00807(16) 0.21436(15) 0.0176(3) Uani d . 1 . . N
  O131 0.84518(17) 0.01483(15) 0.26158(16) 0.0276(3) Uani d . 1 . . O
  O231 0.67333(19) -0.11302(14) 0.14468(14) 0.0258(3) Uani d . 1 . . O
  C3 0.3375(2) 0.12532(18) 0.22548(17) 0.0152(3) Uani d . 1 . . C
  H3 0.354(3) 0.042(2) 0.149(2) 0.012(4) Uiso d . 1 . . H
  C4 0.2130(2) 0.30791(17) 0.17962(17) 0.0143(3) Uani d . 1 . . C
  H4 0.169(3) 0.310(2) 0.082(2) 0.010(4) Uiso d . 1 . . H
  O1 0.25545(16) 0.49642(13) 0.43588(12) 0.0175(2) Uani d . 1 . . O
  O2 0.43333(16) 0.23317(14) 0.50157(12) 0.0179(2) Uani d . 1 . . O
  O3 0.21710(15) 0.06749(13) 0.37520(12) 0.0169(2) Uani d . 1 . . O
  O4 0.03965(15) 0.33142(13) 0.30945(12) 0.0161(2) Uani d . 1 . . O
  C5 0.2302(2) 0.32432(18) 0.51536(17) 0.0169(3) Uani d . 1 . . C
  H5 0.166(3) 0.336(2) 0.625(2) 0.017(4) Uiso d . 1 . . H
  C6 0.1002(2) 0.22496(18) 0.44005(17) 0.0162(3) Uani d . 1 . . C
  H6 -0.018(3) 0.193(2) 0.516(2) 0.013(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 0.0162(6) 0.0117(5) 0.0171(6) -0.0031(4) -0.0057(5) 0.0003(4)
  N11 0.0173(6) 0.0155(6) 0.0219(6) -0.0023(4) -0.0029(5) 0.0024(5)
  O111 0.0274(6) 0.0277(6) 0.0353(7) -0.0085(5) -0.0187(6) 0.0100(5)
  O211 0.0486(8) 0.0136(5) 0.0407(7) -0.0049(5) -0.0160(6) -0.0010(5)
  C1 0.0165(6) 0.0156(6) 0.0166(7) -0.0048(5) -0.0029(6) -0.0027(5)
  C2 0.0152(7) 0.0170(6) 0.0169(7) -0.0035(5) -0.0051(6) -0.0026(5)
  N3 0.0134(6) 0.0144(5) 0.0194(6) 0.0004(4) -0.0047(5) -0.0046(4)
  N31 0.0162(6) 0.0168(6) 0.0170(6) 0.0018(4) -0.0026(5) -0.0006(4)
  O131 0.0184(5) 0.0276(6) 0.0378(7) 0.0016(4) -0.0121(5) -0.0023(5)
  O231 0.0304(6) 0.0206(5) 0.0261(6) 0.0061(4) -0.0088(5) -0.0111(4)
  C3 0.0157(6) 0.0145(6) 0.0167(7) -0.0029(5) -0.0047(6) -0.0033(5)
  C4 0.0135(6) 0.0143(6) 0.0164(7) -0.0040(5) -0.0042(6) -0.0025(5)
  O1 0.0208(5) 0.0140(5) 0.0164(5) -0.0030(4) -0.0009(4) -0.0041(4)
  O2 0.0171(5) 0.0204(5) 0.0159(5) -0.0010(4) -0.0051(4) -0.0013(4)
  O3 0.0171(5) 0.0125(4) 0.0205(5) -0.0037(4) -0.0036(4) 0.0001(4)
  O4 0.0126(5) 0.0160(5) 0.0188(5) -0.0019(4) -0.0037(4) 0.0007(4)
  C5 0.0183(7) 0.0155(6) 0.0148(7) -0.0010(5) -0.0017(6) -0.0008(5)
  C6 0.0140(6) 0.0146(6) 0.0182(7) -0.0017(5) -0.0022(6) 0.0009(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
  N1 N11 . 1.4162(16) yes
  N1 C1 . 1.450(2) yes
  N1 C4 . 1.4672(18) yes
  N11 O211 . 1.2139(19) yes
  N11 O111 . 1.218(2) yes
  C1 O1 . 1.4222(17) yes
  C1 C2 . 1.5628(19) yes
  C1 H1 . 0.958(19) no
  C2 O2 . 1.4243(17) yes
  C2 N3 . 1.4480(19) yes
  C2 H2 . 0.949(19) no
  N3 N31 . 1.3962(16) yes
  N3 C3 . 1.4476(19) yes
  N31 O131 . 1.2128(19) yes
  N31 O231 . 1.2247(18) yes
  C3 O3 . 1.4214(17) yes
  C3 C4 . 1.5574(19) yes
  C3 H3 . 0.956(18) no
  C4 O4 . 1.4196(17) yes
  C4 H4 . 0.975(19) no
  O1 C5 . 1.4222(16) yes
  O2 C5 . 1.4174(17) yes
  O3 C6 . 1.4162(17) yes
  O4 C6 . 1.4215(17) yes
  C5 C6 . 1.577(2) yes
  C5 H5 . 0.96(2) no
  C6 H6 . 0.950(18) no
_cod_database_code 2012939