Crystal structure of diethylammonium aniline-4-sulfonate anilinium-4-sulfonate
Toure, Assane; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Oliver, Allen G.; Acta Crystallographica Section E 72 (2016) 1830–1832; doi:10.1107/S2056989016018041

data_2241954
_publ_section_title
;
 Crystal structure of diethylammonium aniline-4-sulfonate
 anilinium-4-sulfonate
;
_journal_coeditor_code           HB7622
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1830
_journal_page_last               1832
_journal_paper_doi               10.1107/S2056989016018041
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C4 H12 N +, C6 H6 N O3 S -, C6 H7 N O3 S'
_chemical_formula_sum            'C16 H25 N3 O6 S2'
_chemical_formula_weight         419.51
_chemical_name_systematic
;
Diethylammonium aniline-4-sulfonate anilinium-4-sulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.530(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.419(3)
_cell_length_b                   5.6731(16)
_cell_length_c                   15.226(4)
_cell_measurement_reflns_used    4341
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.68
_cell_volume                     981.8(5)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX-3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'combination of \w and \f-scans'
_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  0.0562
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.344
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.7810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.383
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1632 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                4228
_reflns_number_total             4911
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7622sup1.cif
_cod_data_source_block           I
_cod_database_code               2241954
_cod_database_fobs_code          2241954
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              4801
_shelx_res_checksum              9610