The anilinium chloride adduct of 4-bromo-<i>N</i>-phenylbenzenesulfonamide
Gelbrich, Thomas; Threlfall, Terence L.; Hursthouse, Michael B.; Acta Crystallographica Section C 62 (2006) o470–o472; doi:10.1107/S0108270106022104

data_2015505
_publ_section_title
;
 The anilinium chloride adduct of
 4-bromo-<i>N</i>-phenylbenzenesulfonamide
;
_journal_coeditor_code           JZ3025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o470
_journal_page_last               o472
_journal_paper_doi               10.1107/S0108270106022104
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C6 H8 N + , Cl -, C12 H10 Br N O2 S'
_chemical_formula_moiety         'C6 H8 N + , Cl -, C12 H10 Br N O2 S'
_chemical_formula_sum            'C18 H18 Br Cl N2 O2 S'
_chemical_formula_weight         441.76
_chemical_name_systematic
;
Anilinium chloride--N-phenyl-4-bromobenzenesulfonamide (1/1)
;
_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                83.137(4)
_cell_angle_beta                 81.655(4)
_cell_angle_gamma                77.163(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6705(4)
_cell_length_b                   9.9954(7)
_cell_length_c                   17.3234(12)
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     943.31(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics
'XP (Bruker, 1998) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8226
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.6149
_exptl_absorpt_correction_T_min  0.3594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.545
_refine_ls_extinction_coef       0.0060(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0344
_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^)+(0.045P)^2^+0.0802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2646
_reflns_number_total             3286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3025.cif
_cod_data_source_block           III
_cod_original_cell_volume        943.31(11)
_cod_database_code               2015505
_cod_database_fobs_code          2015505