2-Amino-6-nitro-1,3-benzothiazol-3-ium 3-carboxy-4-hydroxybenzene-1-sulfonate
Tsemeugne, Joseph; Djossu, Didier Forest Kouganou; Schollmeyer, Dieter; Mkounga, Pierre; IUCrData 10 (2025) x250478–; doi:10.1107/S241431462500478X

data_1574770
_publ_section_title
;
 2-Amino-6-nitro-1,3-benzothiazol-3-ium
 3-carboxy-4-hydroxybenzene-1-sulfonate
;
_journal_coeditor_code           HB4518
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250478
_journal_paper_doi               10.1107/S241431462500478X
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          'C7 H6 N3 O2 S +, C7 H5 O6 S -'
_chemical_formula_moiety         'C7 H6 N3 O2 S +, C7 H5 O6 S -'
_chemical_formula_sum            'C14 H11 N3 O8 S2'
_chemical_formula_weight         413.38
_chemical_name_systematic
;
2-Amino-6-nitro-1,3-benzothiazol-3-ium 3-carboxy-4-hydroxybenzene-1-sulfonate
;
_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-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 96.081(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8421(3)
_cell_length_b                   12.3037(5)
_cell_length_c                   16.0821(6)
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.78
_cell_volume                     1542.98(10)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (Stoe & Cie, 2020)
;
_computing_data_collection
;
X-Area WinXpose 2.0.28 (Stoe & Cie, 2020)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (Stoe & Cie, 2020)
;
_computing_molecular_graphics
;
Platon (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7249
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.949
_diffrn_reflns_theta_min         2.782
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2020)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+5.2258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2894
_reflns_number_total             3652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4518.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574770
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              37803
_shelx_res_checksum              25587