<i>p</i>-Bromoanilinium chloride
Gustavo Portalone; Acta Crystallographica Section E 61 (2005) o3083–o3085; doi:10.1107/S160053680502595X

data_2206804
_publ_section_title
;
 <i>p</i>-Bromoanilinium chloride
;
_journal_coeditor_code           TK6250
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3083
_journal_page_last               o3085
_journal_paper_doi               10.1107/S160053680502595X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H7 Br N + , Cl -'
_chemical_formula_moiety         'C6 H7 Br N + , Cl -'
_chemical_formula_sum            'C6 H7 Br Cl N'
_chemical_formula_weight         208.49
_chemical_name_systematic
;
p-Bromoaniline hydrochloride
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.61(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.629(2)
_cell_length_b                   9.784(2)
_cell_length_c                   9.863(9)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     802.0(8)
_computing_cell_refinement       XCS
_computing_data_collection       'XCS (Colapietro et al., 1992)'
_computing_data_reduction        XCS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.659
_diffrn_measured_fraction_theta_max 0.659
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4F'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710689
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.003
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3628
_diffrn_reflns_theta_full        23.5
_diffrn_reflns_theta_max         23.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.372
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.028
_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^)+(0.0331P)^2^+2.5739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                781
_reflns_number_total             1113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6250.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206804
_cod_database_fobs_code          2206804