#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051345.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_7051345
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              787
_journal_page_last               798
_journal_paper_doi               10.1039/b004641h
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C6 H21 Cl3 N4'
_chemical_formula_weight         255.62
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8750(13)
_cell_length_b                   10.8750(13)
_cell_length_c                   10.8750(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1286.1(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.320
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7051345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.68251(4) 0.81749(4) 0.18251(4) 0.02181(19) Uani 1 3 d S . .
Cl2 Cl 0.05054(3) 0.05054(3) 0.05054(3) 0.01574(18) Uani 1 3 d S . .
Cl3 Cl -0.31191(4) 0.18809(4) 0.31191(4) 0.01883(18) Uani 1 3 d S . .
N1 N -0.24152(14) 0.03473(16) 0.00270(16) 0.0206(4) Uani 1 1 d . . .
H13 H -0.269(2) -0.012(2) 0.060(2) 0.034(6) Uiso 1 1 d . . .
H12 H -0.228(3) -0.026(3) -0.065(3) 0.056(8) Uiso 1 1 d . . .
H11 H -0.167(2) 0.055(2) 0.0287(19) 0.029(6) Uiso 1 1 d . . .
N2 N -0.51647(12) 0.01647(12) -0.01647(12) 0.0116(5) Uani 1 3 d S . .
C1 C -0.32321(16) 0.14005(15) -0.02877(15) 0.0164(4) Uani 1 1 d . . .
H1B H -0.2798(17) 0.1940(19) -0.0860(19) 0.021(5) Uiso 1 1 d . . .
H1A H -0.3409(16) 0.1770(15) 0.0528(18) 0.013(4) Uiso 1 1 d . . .
C2 C -0.43772(17) 0.09612(16) -0.09419(15) 0.0168(4) Uani 1 1 d . . .
H2B H -0.4868(19) 0.172(2) -0.1246(18) 0.033(6) Uiso 1 1 d . . .
H2A H -0.4081(18) 0.0470(19) -0.172(2) 0.028(5) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.489(2) . ?
N2 C2 1.4826(19) 6_445 ?
N2 C2 1.4826(19) 12_455 ?
N2 C2 1.4826(19) . ?
C1 C2 1.512(2) . ?
