Triethylammonium 4-aminobenzenesulfonate
Li, Jian; Liang, Zu-Pei; Guo, Huan-Mei; Acta Crystallographica Section E 63 (2007) o2884–o2884; doi:10.1107/S1600536807022027

data_2213677
_publ_section_title
;
 Triethylammonium 4-aminobenzenesulfonate
;
_journal_coeditor_code           BI2186
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2884
_journal_page_last               o2884
_journal_paper_doi               10.1107/S1600536807022027
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H16 N +, C6 H6 N O3 S -'
_chemical_formula_moiety         'C6 H16 N +, C6 H6 N O3 S -'
_chemical_formula_sum            'C12 H22 N2 O3 S'
_chemical_formula_weight         274.38
_chemical_name_systematic
;
Triethylammonium 4-aminobenzenesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.053(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.003(3)
_cell_length_b                   8.7648(19)
_cell_length_c                   13.041(3)
_cell_measurement_reflns_used    1829
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.46
_cell_volume                     1458.7(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2575
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+0.6965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                1770
_reflns_number_total             2575
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2186.cif
_cod_data_source_block           I
_cod_original_cell_volume        1458.8(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213677
_cod_database_fobs_code          2213677