2-Aminoanilinium 4-methylbenzenesulfonate
Narvekar, Kedar U.; Srinivasan, Bikshandarkoil R.; IUCrData 5 (2020) x200230–; doi:10.1107/S2414314620002308

data_1557369
_publ_section_title
;
 2-Aminoanilinium 4-methylbenzenesulfonate
;
_journal_coeditor_code           HB4337
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x200230
_journal_paper_doi               10.1107/S2414314620002308
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C6 H9 N2 +, C7 H7 O3 S -'
_chemical_formula_moiety         'C6 H9 N2 +, C7 H7 O3 S -'
_chemical_formula_sum            'C13 H16 N2 O3 S'
_chemical_formula_weight         280.34
_chemical_name_systematic
;
2-Aminoanilinium 4-methylbenzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.3490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6392(5)
_cell_length_b                   5.7111(2)
_cell_length_c                   17.5295(6)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.85
_cell_volume                     1431.66(9)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22028
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         2.849
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.328
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.3765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                3253
_reflns_number_total             4362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4337sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557369
_cod_database_fobs_code          1557369
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              80017
_shelx_res_checksum              17800