data_2100449
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 ?
_symmetry_space_group_name_H-M P-1
_cell_angle_alpha              91.9780(9)
_cell_angle_beta               99.058(2)
_cell_angle_gamma              96.234(2)
_cell_formula_units_Z          2
_cell_length_a                 3.79900(10)
_cell_length_b                 10.62580(10)
_cell_length_c                 9.47938(7)
_cell_measurement_reflns_used  1995
_cell_measurement_temperature  150(2)
_cell_measurement_theta_max    ?
_cell_measurement_theta_min    ?
_cell_volume                   375.130(10)
_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    150(2)
_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          1995
_exptl_absorpt_coefficient_mu  0.51
_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 1.324
_refine_ls_hydrogen_treatment  refxyz
_refine_ls_matrix_type         sparse
_refine_ls_number_constraints  74
_refine_ls_number_parameters   27
_refine_ls_number_restraints   11
_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 0.07619512 0.4661579 0.3660548 1.88(5) Biso d 0.5 . .
C C2 0.01282704 0.3733216 0.4617068 1.88(5) Biso d 0.5 . .
C C3 0.06336808 0.5928364 0.404348 1.88(5) Biso d 0.5 . .
Cl Cl1 0.1708635 0.424111 0.1996351 2.29(6) Biso d 0.5 . .
Cl Cl2 0.02876395 0.2159304 0.4141295 2.29(6) Biso d 0.5 . .
D H3 0.1131052 0.6657029 0.3292716 2.73(12) Biso d 0.5 . .
C C1i -0.07619512 0.5338421 0.6339452 1.88(5) Biso d 0.5 . .
C C2i -0.01282704 0.6266784 0.5382932 1.88(5) Biso d 0.5 . .
C C3i -0.06336808 0.4071636 0.595652 1.88(5) Biso d 0.5 . .
Cl Cl1i -0.1708635 0.575889 0.8003649 2.29(6) Biso d 0.5 . .
Cl Cl2i -0.02876395 0.7840696 0.5858705 2.29(6) Biso d 0.5 . .
D H3i -0.1131052 0.3342971 0.6707284 2.73(12) Biso d 0.5 . .
C C4 0.4292004 -0.0303742 0.1349951 1.88(5) Biso d 0.5 . .
C C5 0.5157836 -0.123122 0.04354817 1.88(5) Biso d 0.5 . .
C C6 0.4134168 0.09274783 0.09144691 1.88(5) Biso d 0.5 . .
Cl Cl4 0.3412357 -0.0681125 0.3027192 2.29(6) Biso d 0.5 . .
Cl Cl5 0.5353939 -0.2760945 0.09765443 2.29(6) Biso d 0.5 . .
D H6 0.3454583 0.1655449 0.1632229 2.73(12) Biso d 0.5 . .
C C4j 0.5707996 0.0303742 -0.1349951 1.88(5) Biso d 0.5 . .
C C5j 0.4842164 0.123122 -0.04354817 1.88(5) Biso d 0.5 . .
C C6j 0.5865832 -0.09274783 -0.09144691 1.88(5) Biso d 0.5 . .
Cl Cl4j 0.6587643 0.0681125 -0.3027192 2.29(6) Biso d 0.5 . .
Cl Cl5j 0.4646061 0.2760945 -0.09765443 2.29(6) Biso d 0.5 . .
D H6j 0.6545417 -0.1655449 -0.1632229 2.73(12) Biso d 0.5 . .
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 . . . 120.00 ?
Cl1 C1 C3 . . . 120.00 ?
C2 C1 C3 . . . 120.00 ?
Cl1i C1i C2i . . . 120.00 ?
Cl1i C1i C3i . . . 120.00 ?
C2i C1i C3i . . . 120.00 ?
Cl2 C2 C1 . . . 120.00 ?
Cl2 C2 C3i . . . 120.00 ?
C1 C2 C3i . . . 120.00 ?
Cl2i C2i C1i . . . 120.00 ?
Cl2i C2i C3 . . . 120.00 ?
C1i C2i C3 . . . 120.00 ?
C1 C3 C2i . . . 120.00 ?
C1i C3i C2 . . . 120.00 ?
C1 C3 H3 . . . 120.00 ?
C2i C3 H3 . . . 120.00 ?
C1i C3i H3i . . . 120.00 ?
C2 C3i H3i . . . 120.00 ?
Cl4 C4 C5 . . . 120.00 ?
Cl4 C4 C6 . . . 120.00 ?
C5 C4 C6 . . . 120.00 ?
Cl4j C4j C5j . . . 120.00 ?
Cl4j C4j C6j . . . 120.00 ?
C5j C4j C6j . . . 120.00 ?
Cl5 C5 C4 . . . 120.00 ?
Cl5 C5 C6j . . . 120.00 ?
C4 C5 C6j . . . 120.00 ?
Cl5j C5j C4j . . . 120.00 ?
Cl5j C5j C6 . . . 120.00 ?
C4j C5j C6 . . . 120.00 ?
C4 C6 C5j . . . 120.00 ?
C4j C6j C5 . . . 120.00 ?
C4 C6 H6 . . . 120.00 ?
C5j C6 H6 . . . 120.00 ?
C4j C6j H6j . . . 120.00 ?
C5 C6j H6j . . . 120.00 ?
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 . . 1.7270 ?
Cl1i C1i . . 1.7270 ?
Cl2 C2 . . 1.7270 ?
Cl2i C2i . . 1.7270 ?
C1 C2 . . 1.3900 ?
C1 C3 . . 1.3900 ?
C1i C2i . . 1.3900 ?
C1i C3i . . 1.3900 ?
C2 C3i . . 1.3900 ?
C2i C3 . . 1.3900 ?
C3 H3 . . 1.09 ?
C3i H3i . . 1.09 ?
Cl4 C4 . . 1.7270 ?
Cl4j C4j . . 1.7270 ?
Cl5 C5 . . 1.7270 ?
Cl5j C5j . . 1.7270 ?
C4 C5 . . 1.3900 ?
C4 C6 . . 1.3900 ?
C4j C5j . . 1.3900 ?
C4j C6j . . 1.3900 ?
C5 C6j . . 1.3900 ?
C5j C6 . . 1.3900 ?
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 . . . . 0.00 ?
Cl1 C1 C2 C3i . . . . 179.98 ?
C3 C1 C2 Cl2 . . . . 180.00 ?
C3 C1 C2 C3i . . . . 0.00 ?
Cl1 C1 C3 C2i . . . . 179.98 ?
C2 C1 C3 C2i . . . . 0.00 ?
Cl1i C1i C2i Cl2i . . . . 0.02 ?
Cl1i C1i C2i C3 . . . . -180.00 ?
C3i C1i C2i Cl2i . . . . -180.00 ?
C3i C1i C2i C3 . . . . 0.00 ?
Cl1i C1i C3i C2 . . . . 179.98 ?
C2i C1i C3i C2 . . . . 0.00 ?
Cl2 C2 C3i C1i . . . . 180.00 ?
C1 C2 C3i C1i . . . . 0.00 ?
Cl2i C2i C3 C1 . . . . 180.00 ?
C1i C2i C3 C1 . . . . 0.02 ?
Cl1 C1 C3 H3 . . . . 0.00 ?
C2 C1 C3 H3 . . . . 180.00 ?
Cl1i C1i C3i H3i . . . . 0.00 ?
C2i C1i C3i H3i . . . . -180.00 ?
Cl2 C2 C3i H3i . . . . 0.00 ?
C1 C2 C3i H3i . . . . -180.00 ?
Cl2i C2i C3 H3 . . . . 0.00 ?
C1i C2i C3 H3 . . . . -180.00 ?
Cl4 C4 C5 Cl5 . . . . -0.02 ?
Cl4 C4 C5 C6j . . . . -179.98 ?
C6 C4 C5 Cl5 . . . . 180.00 ?
C6 C4 C5 C6j . . . . 0.00 ?
Cl4 C4 C6 C5j . . . . -180.00 ?
C5 C4 C6 C5j . . . . 0.00 ?
Cl4j C4j C5j Cl5j . . . . 0.00 ?
Cl4j C4j C5j C6 . . . . -180.00 ?
C6j C4j C5j Cl5j . . . . 180.00 ?
C6j C4j C5j C6 . . . . 0.00 ?
Cl4j C4j C6j C5 . . . . -180.00 ?
C5j C4j C6j C5 . . . . 0.00 ?
Cl5 C5 C6j C4j . . . . -180.00 ?
C4 C5 C6j C4j . . . . 0.00 ?
Cl5j C5j C6 C4 . . . . -180.00 ?
C4j C5j C6 C4 . . . . 0.00 ?
Cl4 C4 C6 H6 . . . . 0.00 ?
C5 C4 C6 H6 . . . . 180.00 ?
Cl4j C4j C6j H6j . . . . 0.00 ?
C5j C4j C6j H6j . . . . 180.00 ?
Cl5 C5 C6j H6j . . . . 0.00 ?
C4 C5 C6j H6j . . . . -180.00 ?
Cl5j C5j C6 H6 . . . . 0.00 ?
C4j C5j C6 H6 . . . . 180.00 ?