3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium hydrogen sulfate
Mammadova, Gunay Z.; Matsulevich, Zhanna V.; Borisova, Galina N.; Borisov, Alexander V.; Khrustalev, Victor N.; Acta Crystallographica Section E 69 (2013) o703–o704; doi:10.1107/S1600536813009288

data_2237796
_publ_section_title
;
 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium
 hydrogen sulfate
;
_journal_coeditor_code           CV5401
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o703
_journal_page_last               o704
_journal_paper_doi               10.1107/S1600536813009288
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H12 N O S Se +, H O4 S -'
_chemical_formula_moiety         'C16 H12 N O S Se , H O4 S -'
_chemical_formula_sum            'C16 H13 N O5 S2 Se'
_chemical_formula_weight         442.35
_chemical_name_systematic
;
3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-<i>b</i>][1,3]benzothiazol-4-ium
hydrogen sulfate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.294(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6408(8)
_cell_length_b                   18.263(3)
_cell_length_c                   9.4482(16)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_cell_volume                     798.5(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 1998)'
_computing_data_collection       '<i>SMART</i> (Bruker, 1998)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 1998)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\f and \w 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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8638
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.988
_refine_ls_abs_structure_details 'Flack (1983), 2075 Friedel pairs'
_refine_ls_abs_structure_Flack   0.038(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0395
_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^)+(0.001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3555
_reflns_number_total             4145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5401.cif
_cod_data_source_block           I
_cod_original_cell_volume        798.6(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237796
_cod_database_fobs_code          2237796