Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene
Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A.; Acta Crystallographica Section B 62 (2006) 287–295; doi:10.1107/S0108768105042102

data_2100451
_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_paper_doi               10.1107/S0108768105042102
_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_name_common            '1,2,4,5-tetrachlorobenzene - beta polymorph'
_chemical_name_systematic
;
1,2,4,5-tetrachlorobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.7088(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.81117(4)
_cell_length_b                   10.53867(4)
_cell_length_c                   9.57198(3)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    200(2)
_cell_volume                     378.949(4)
_computing_data_collection       'custom ISIS software'
_computing_data_reduction        'custom ISIS software'
_computing_structure_refinement  'Topas v3.1 (Coehlo, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device_type  'HRPD, ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1118
_exptl_absorpt_coefficient_mu    0.51
_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_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.261
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    2
_refine_ls_number_parameters     38
_refine_ls_number_restraints     11
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            so5001.cif
_cod_data_source_block           tcb_beta_200K_neutron
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2100451