#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:14:31 +0100 (vie 25 de mar de 2016) $
#$Revision: 180067 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051333.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_7051333
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/b004641h
_journal_year                    2000
_chemical_formula_sum            'C4 H16 Cl3 N3'
_chemical_formula_weight         212.55
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1016(7)
_cell_length_b                   21.343(3)
_cell_length_c                   4.7440(5)
_cell_measurement_temperature    100(2)
_cell_volume                     516.54(12)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.367
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_sg_symbol_H-M      'P m m n'
_cod_database_code               7051333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
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 -0.2500 0.2500 -0.04108(16) 0.0141(2) Uani 1 4 d S . .
Cl2 Cl 0.7500 0.43595(3) 0.82338(12) 0.0174(2) Uani 1 2 d S . .
N1 N 0.2500 0.2500 0.3163(6) 0.0108(6) Uani 1 4 d S . .
H11 H 0.096(6) 0.2500 0.201(6) 0.033(8) Uiso 1 2 d S . .
N2 N 0.2500 0.42482(10) 0.4280(5) 0.0153(5) Uani 1 2 d S . .
H22 H 0.2500 0.4577(19) 0.307(7) 0.047(10) Uiso 1 2 d S . .
H21 H 0.392(4) 0.4292(9) 0.538(4) 0.025(6) Uiso 1 1 d . . .
C1 C 0.2500 0.30965(10) 0.4835(5) 0.0123(5) Uani 1 2 d S . .
H1A H 0.4075 0.3117 0.6050 0.015 Uiso 0.50 1 calc PR . .
H1B H 0.0925 0.3117 0.6050 0.015 Uiso 0.50 1 calc PR . .
C2 C 0.2500 0.36412(12) 0.2730(5) 0.0141(5) Uani 1 2 d S . .
H2A H 0.4072 0.3615 0.1512 0.017 Uiso 0.50 1 calc PR . .
H2B H 0.0928 0.3615 0.1512 0.017 Uiso 0.50 1 calc PR . .
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 1.500(3) . ?
N1 C1 1.500(3) 2 ?
N2 C2 1.490(3) . ?
C1 C2 1.532(3) . ?
