3,5-Dichloro-<i>N</i>-(2,4-dichlorophenyl)benzenesulfonamide
Shakuntala, K.; Lokanath, N. K.; Naveen, S.; Suchetan, P. A.; IUCrData 2 (2017) x170372–; doi:10.1107/S2414314617003728

data_1545555
_publ_section_title
;
 3,5-Dichloro-<i>N</i>-(2,4-dichlorophenyl)benzenesulfonamide
;
_journal_coeditor_code           SJ4094
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170372
_journal_paper_doi               10.1107/S2414314617003728
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C12 H7 Cl4 N O2 S'
_chemical_formula_moiety         'C12 H7 Cl4 N O2 S'
_chemical_formula_sum            'C12 H7 Cl4 N O2 S'
_chemical_formula_weight         371.05
_chemical_name_systematic
;
3,5-Dichloro-<i>N</i>-(2,4-dichlorophenyl)benzenesulfonamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                86.791(2)
_cell_angle_beta                 70.625(2)
_cell_angle_gamma                85.783(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1107(4)
_cell_length_b                   8.2615(4)
_cell_length_c                   11.2048(5)
_cell_measurement_reflns_used    154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.2
_cell_measurement_theta_min      5.4
_cell_volume                     705.96(6)
_computing_cell_refinement
;
APEX2 and SAINT-Plus (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6182
_diffrn_reflns_theta_full        64.243
_diffrn_reflns_theta_max         64.243
_diffrn_reflns_theta_min         5.372
_exptl_absorpt_coefficient_mu    9.007
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prism
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1530P)^2^+0.3492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                2152
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4094sup1.cif
_cod_data_source_block           I
_cod_database_code               1545555
_cod_database_fobs_code          1545555
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.266
_shelx_hkl_checksum              10348
_shelx_res_checksum              97903