#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100448.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_2100448
loop_
_publ_author_name
'Barnett, Sarah A.'
'Broder, Charlotte K.'
'Shankland, Kenneth'
'David, Bill I. F.'
'Ibberson, Richard'
'Tocher, Derek A.'
_publ_section_title
;
Single crystal X-ray and neutron powder diffraction investigation of the
 phase transition in tetrachlorobenzene
;
_journal_coeditor_code         SO5001
_journal_date_accepted         2005-12-15
_journal_date_recd_electronic  2005-10-19
_journal_issue                 2
_journal_name_full             'Acta Crystallographica, Section B'
_journal_page_first            287
_journal_page_last             295
_journal_paper_category        FA
_journal_volume                62
_journal_year                  2006
_chemical_formula_moiety       'C6 Cl4 D2'
_chemical_formula_structural   'C6 D2 Cl4'
_chemical_formula_sum          'C6 Cl4 D2'
_chemical_formula_weight       217.88
_chemical_melting_point        ?
_chemical_name_common          '1,2,4,5-tetrachlorobenzene - alpha polymorph'
_chemical_name_systematic
;
1,2,4,5-tetrachlorobenzene
;
_symmetry_cell_setting         Triclinic
_symmetry_space_group_name_Hall P-1
_symmetry_space_group_name_H-M P-1
_cell_angle_alpha              92.4066(4)
_cell_angle_beta               98.6978(6)
_cell_angle_gamma              97.5893(6)
_cell_formula_units_Z          2
_cell_length_a                 3.76062(4)
_cell_length_b                 10.58794(5)
_cell_length_c                 9.44562(3)
_cell_measurement_reflns_used  1976
_cell_measurement_temperature  2.0(10)
_cell_measurement_theta_max    ?
_cell_measurement_theta_min    ?
_cell_volume                   367.779(5)
_computing_data_collection     'custom ISIS software'
_computing_data_reduction      'custom ISIS software'
_computing_structure_refinement 'Topas v3.1 (Coehlo, 2003)'
_computing_structure_solution  ?
_diffrn_ambient_temperature    2.0(10)
_diffrn_measurement_device_type 'HRPD, ISIS'
_diffrn_radiation_monochromator ?
_diffrn_radiation_type         Neutron
_diffrn_radiation_wavelength   ?
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_l_max     12
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_number          1976
_exptl_absorpt_coefficient_mu  0.051
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
;
Mu = 0.51cm^-1^ at 1.8\A
calculated using custom ISIS software program Arial Mucalc
;
_exptl_crystal_density_diffrn  ?
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_F_000           ?
_refine_diff_density_max       ?
_refine_diff_density_min       ?
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_all 1.317
_refine_ls_hydrogen_treatment  refxyz
_refine_ls_matrix_type         sparse
_refine_ls_number_constraints  2
_refine_ls_number_parameters   58
_refine_ls_number_restraints   22
_refine_ls_shift/su_max        0.001
_refine_ls_weighting_details   ?
_refine_ls_weighting_scheme    sigma
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0819(6) 0.46665(11) 0.36555(11) 0.49(4) Biso d 1 . .
C C2 0.0149(6) 0.37293(17) 0.46264(13) 0.49(4) Biso d 1 . .
C C3 0.0658(8) 0.59351(18) 0.40366(12) 0.49(4) Biso d 1 . .
Cl Cl1 0.1732(6) 0.42510(12) 0.19717(13) 0.64(4) Biso d 1 . .
Cl Cl2 0.0503(6) 0.21436(13) 0.42054(14) 0.64(4) Biso d 1 . .
D H3 0.1049(9) 0.66473(18) 0.32719(16) 1.30(5) Biso d 1 . .
C C4 0.4355(6) -0.02858(11) 0.13704(11) 0.49(4) Biso d 1 . .
C C5 0.5085(7) -0.12310(17) 0.04347(13) 0.49(4) Biso d 1 . .
C C6 0.4161(8) 0.09291(18) 0.09251(12) 0.49(4) Biso d 1 . .
Cl Cl4 0.3446(6) -0.06415(12) 0.30578(13) 0.64(4) Biso d 1 . .
Cl Cl5 0.5353(6) -0.27670(13) 0.09664(14) 0.64(4) Biso d 1 . .
D H6 0.3596(9) 0.16730(17) 0.16542(19) 1.30(5) Biso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 C1 C2 . . . 120.63(11) ?
Cl1 C1 C3 . . . 119.63(11) ?
C2 C1 C3 . . . 119.72(13) ?
Cl2 C2 C1 . . . 120.70(12) ?
Cl2 C2 C3 . . 2_566 118.87(14) ?
C1 C2 C3 . . 2_566 120.37(16) ?
C1 C3 C2 . . 2_566 119.90(15) ?
C1 C3 H3 . . . 119.62(17) ?
H3 C3 C2 . . 2_566 120.4(2) ?
Cl4 C4 C5 . . . 120.47(11) ?
Cl4 C4 C6 . . . 119.54(12) ?
C5 C4 C6 . . . 119.91(12) ?
Cl5 C5 C4 . . . 120.92(11) ?
Cl5 C5 C6 . . 2_655 119.05(15) ?
C4 C5 C6 . . 2_655 119.91(16) ?
C4 C6 C5 . . 2_655 120.07(17) ?
C4 C6 H6 . . . 120.19(16) ?
H6 C6 C5 . . 2_655 119.62(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C1 . . 1.728(2) ?
Cl2 C2 . . 1.736(2) ?
C1 C2 . . 1.403(2) ?
C1 C3 . . 1.387(2) ?
C2 C3 . 2_566 1.386(2) ?
C3 H3 . . 1.077(2) ?
Cl4 C4 . . 1.726(2) ?
Cl5 C5 . . 1.733(2) ?
C4 C5 . . 1.389(2) ?
C4 C6 . . 1.378(2) ?
C5 C6 . 2_655 1.398(2) ?
C6 H6 . . 1.088(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 C1 C2 Cl2 . . . . 4.1(3) ?
Cl1 C1 C2 C3 . . . 2_566 -178.6(2) ?
C3 C1 C2 Cl2 . . . . -177.5(2) ?
C3 C1 C2 C3 . . . 2_566 -0.2(3) ?
Cl1 C1 C3 C2 . . . 2_566 178.6(2) ?
C2 C1 C3 C2 . . . 2_566 0.2(4) ?
Cl2 C2 C3 C1 . . 2_566 2_566 177.6(2) ?
C1 C2 C3 C1 . . 2_566 2_566 0.2(4) ?
Cl1 C1 C3 H3 . . . . 1.3(4) ?
C2 C1 C3 H3 . . . . -177.1(3) ?
Cl2 C2 C3 H3 . . 2_566 2_566 0.2(4) ?
C1 C2 C3 H3 . . 2_566 2_566 -177.1(3) ?
Cl4 C4 C5 Cl5 . . . . -3.6(3) ?
Cl4 C4 C5 C6 . . . 2_655 -179.6(2) ?
C6 C4 C5 Cl5 . . . . 179.9(2) ?
C6 C4 C5 C6 . . . 2_655 3.9(3) ?
Cl4 C4 C6 C5 . . . 2_655 179.6(2) ?
C5 C4 C6 C5 . . . 2_655 -3.9(4) ?
Cl5 C5 C6 C4 . . 2_655 2_655 -180.0(2) ?
C4 C5 C6 C4 . . 2_655 2_655 -3.9(4) ?
Cl4 C4 C6 H6 . . . . 3.6(4) ?
C5 C4 C6 H6 . . . . -179.9(3) ?
Cl5 C5 C6 H6 . . 2_655 2_655 4.0(4) ?
C4 C5 C6 H6 . . 2_655 2_655 -179.9(3) ?