Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding
Bujak, Maciej; Acta Crystallographica Section B 74 (2018) 458–466; doi:10.1107/S2052520618012295

data_2108289
_publ_section_title
;
 Melting point, molecular symmetry and aggregation of tetrachlorobenzene
 isomers: the role of halogen bonding
;
_journal_coeditor_code           XK5047SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               466
_journal_paper_doi               10.1107/S2052520618012295
_journal_volume                  74
_journal_year                    2018
_chemical_formula_moiety         'C6 H2 Cl4'
_chemical_formula_sum            'C6 H2 Cl4'
_chemical_formula_weight         215.88
_chemical_melting_point          320.7
_chemical_name_systematic
; 
 1,2,3,4-Tetrachlorobenzene 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 89.674(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.79937(12)
_cell_length_b                   14.8635(4)
_cell_length_c                   13.3272(4)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    90.0(1)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      3.13
_cell_volume                     752.60(4)
_computing_cell_refinement
'CrysAlisPro ver. 1.171.39.15e (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlis CCD ver. 1.171.33.57 (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction
'CrysAlisPro ver. 1.171.39.15e (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Mercury (C.F.Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G.M.Sheldrick, 2008, 2015)'
_computing_structure_refinement  'SHELXL-97 (G.M.Sheldrick, 2008, 2015)'
_computing_structure_solution    'SHELXS-97 (G.M.Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       \w--scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4993
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro ver. 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0059(14)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4\^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[\s\^2\^(Fo\^2\^)+(0.0000P)\^2\^+6.5793P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                1343
_reflns_number_total             1469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xk5047sup1.cif
_cod_data_source_block           1234TCB_90K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               2108289
_cod_database_fobs_code          2108289