2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate
Qian, Hui-Fen; Huang, Wei; Acta Crystallographica Section E 67 (2011) o2044–; doi:10.1107/S1600536811027620

data_2231075
_publ_section_title
;
 2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate
;
_journal_coeditor_code           FF2020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2044
_journal_paper_doi               10.1107/S1600536811027620
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H6 N3 O2 S +, H S O4 -'
_chemical_formula_moiety         'C7 H6 N3 O2 S +, H O4 S -'
_chemical_formula_sum            'C7 H7 N3 O6 S2'
_chemical_formula_weight         293.28
_chemical_name_systematic
;
2-Amino-6-nitro-1,3-benzothiazol-3-ium hydrogen sulfate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.584(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.849(6)
_cell_length_b                   16.219(12)
_cell_length_c                   9.191(7)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.984
_cell_measurement_theta_min      2.338
_cell_volume                     1109.0(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 1K CCD area-detector'
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5436
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.9234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.601
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1126P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1586
_reflns_number_total             1958
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1109.0(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231075
_cod_database_fobs_code          2231075