2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid
Munir, Ayesha; Mubashar-ur-Rehman, Hafiz; Asiri, Abdullah M.; Khan, Islam Ullah; Arshad, Muhammad Nadeem; Acta Crystallographica Section E 69 (2013) o832–; doi:10.1107/S1600536813011574

data_2237879
_publ_section_title
;
 2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid
;
_journal_coeditor_code           HG5312
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o832
_journal_paper_doi               10.1107/S1600536813011574
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H8 Cl3 N O4 S'
_chemical_formula_moiety         'C13 H8 Cl3 N O4 S'
_chemical_formula_sum            'C13 H8 Cl3 N O4 S'
_chemical_formula_weight         380.61
_chemical_name_systematic
;
2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.653(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0164(3)
_cell_length_b                   18.6017(5)
_cell_length_c                   9.8574(3)
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.9694
_cell_measurement_theta_min      4.7506
_cell_volume                     1536.62(9)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and X-SEED (Barbour, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Agilent SuperNova (Dual, Cu at zero, Atlas, CCD)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11742
_diffrn_reflns_theta_full        73.13
_diffrn_reflns_theta_max         73.13
_diffrn_reflns_theta_min         5.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.597
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0471P)^2^+1.0131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2597
_reflns_number_total             3018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5312.cif
_cod_data_source_block           I
_cod_original_cell_volume        1536.62(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237879
_cod_database_fobs_code          2237879