2,4-Dichloro-<i>N</i>-(3,4-dichlorophenyl)benzenesulfonamide
Gowda, B. Thimme; Foro, Sabine; Nirmala, P. G.; Fuess, Hartmut; Acta Crystallographica Section E 65 (2009) o1940–; doi:10.1107/S1600536809027883

data_2222598
_publ_section_title
;
 2,4-Dichloro-<i>N</i>-(3,4-dichlorophenyl)benzenesulfonamide
;
_journal_coeditor_code           BT5008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1940
_journal_paper_doi               10.1107/S1600536809027883
_journal_volume                  65
_journal_year                    2009
_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
;
2,4-Dichloro-<i>N</i>-(3,4-dichlorophenyl)benzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.857(9)
_cell_angle_beta                 72.728(9)
_cell_angle_gamma                78.213(9)
_cell_formula_units_Z            2
_cell_length_a                   8.1498(9)
_cell_length_b                   8.2633(9)
_cell_length_c                   11.8870(10)
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.52
_cell_volume                     745.49(14)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \w and \f
;
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0190
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7103
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7805
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                2388
_reflns_number_total             2722
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5008.cif
_cod_data_source_block           I
_cod_original_cell_volume        745.49(13)
_cod_database_code               2222598
_cod_database_fobs_code          2222598