Halogen···halogen interactions in pressure-frozen <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers
Bujak, Maciej; Dziubek, Kamil; Katrusiak, Andrzej; Acta Crystallographica Section B 63 (2007) 124–131; doi:10.1107/S0108768106046684

data_2102737
_publ_section_title
;
 Halogen&#x00B7;&#x00B7;&#x00B7;halogen interactions in pressure-frozen
 <i>ortho</i>- and <i>meta</i>-dichlorobenzene isomers
;
_journal_coeditor_code           SO5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              124
_journal_page_last               131
_journal_paper_doi               10.1107/S0108768106046684
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C6 H4 Cl2'
_chemical_formula_sum            'C6 H4 Cl2'
_chemical_formula_weight         146.99
_chemical_melting_point          248.3
_chemical_name_common
;
 1,3-dichlorobenzene
 meta-dichlorobenzene
;
_chemical_name_systematic
;
 1,3-dichlorobenzene
 meta-dichlorobenzene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.098(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   3.9163(6)
_cell_length_b                   12.532(5)
_cell_length_c                   25.849(5)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.26
_cell_volume                     1266.8(6)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.357
_diffrn_measured_fraction_theta_max 0.357
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_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  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4205
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 Correction for absorption of the diamond-anvil cell and the sample
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Pozna\'n; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.186
_refine_ls_extinction_coef       0.018(2)
_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   1.468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         800
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1091
_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^)+(0.0230P)^2^+1.9560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                627
_reflns_number_total             800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            so5006.cif
_cod_data_source_block           mDCB
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102737
_cod_database_fobs_code          2102737