2-Chloro-<i>N</i>-(4-chlorobenzoyl)benzenesulfonamide toluene hemisolvate
Suchetan, P. A.; Foro, Sabine; Gowda, B. Thimme; Acta Crystallographica Section E 67 (2011) o146–; doi:10.1107/S1600536810052281

data_2228668
_publ_section_title
;
 2-Chloro-<i>N</i>-(4-chlorobenzoyl)benzenesulfonamide toluene
 hemisolvate
;
_journal_coeditor_code           BT5432
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o146
_journal_paper_doi               10.1107/S1600536810052281
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H9 Cl2 N O3 S, 0.5C7 H8'
_chemical_formula_moiety         'C13 H9 Cl2 N O3 S, 0.5(C7 H8)'
_chemical_formula_sum            'C16.5 H13 Cl2 N O3 S'
_chemical_formula_weight         376.24
_chemical_name_systematic
;
2-Chloro-<i>N</i>-(4-chlorobenzoyl)benzenesulfonamide toluene hemisolvate
;
_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                73.868(8)
_cell_angle_beta                 75.927(9)
_cell_angle_gamma                70.994(8)
_cell_formula_units_Z            2
_cell_length_a                   7.5992(9)
_cell_length_b                   10.8760(10)
_cell_length_c                   11.3460(10)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      2.87
_cell_volume                     839.58(15)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0093
_diffrn_reflns_av_sigmaI/netI    0.0115
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5654
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.8336
_exptl_absorpt_correction_T_min  0.8020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.4443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2941
_reflns_number_total             3405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5432.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_formula_sum        'C16.5 H13 Cl2 N1 O3 S1'
_cod_database_code               2228668
_cod_database_fobs_code          2228668