Dipropylammonium 4-aminobenzenesulfonate
Sarr, Bougar; Mbaye, Abdou; Touré, Assane; Diop, Cheikh Abdoul Khadir; Sidibé, Mamadou; Michaud, François; IUCrData 5 (2020) x200659–; doi:10.1107/S2414314620006598

data_1558161
_publ_section_title
;
 Dipropylammonium 4-aminobenzenesulfonate
;
_journal_coeditor_code           HB4347
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x200659
_journal_paper_doi               10.1107/S2414314620006598
_journal_volume                  5
_journal_year                    2020
_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_common
;
Dipropylammonium 4-aminobenzenesulfonate
;
_chemical_name_systematic
;
Dipropylazanium 4-aminobenzenesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.067(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2564(7)
_cell_length_b                   6.5369(5)
_cell_length_c                   10.9683(9)
_cell_measurement_reflns_used    38522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.413
_cell_measurement_theta_min      3.543
_cell_volume                     732.50(10)
_computing_cell_refinement       ' '
_computing_data_collection       ' '
_computing_data_reduction        ' '
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
       ORTEP3 for Windows (Farrugia, 2012)
       Mercury  (Macrae et al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
       WinGX (Farrugia, 2012),
       PLATON (Spek, 2020),
       enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire2 '
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21351
_diffrn_reflns_theta_full        29.8
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         6.41
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.282
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3387
_reflns_number_total             4018
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hb4347sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' P -2yc (x-z,y,z)'
_cod_database_code               1558161