New 3,1,2,4-benzothiaselenadiazines, related π-heterocycles including Herz cations, radicals and molecular complexes, and Bunte salts
Makarov, Alexander Yu.; Volkova, Yulia M.; Zikirin, Samat B.; Irtegova, Irina G.; Bagryanskaya, Irina Yu.; Gatilov, Yuri V.; Nefedov, Andrey A.; Zibarev, Andrey V.; New Journal of Chemistry 46 (2022) 3687–3696; doi:10.1039/D1NJ05979C

data_7061218
_publ_section_title
;
 New 3,1,2,4-benzothiaselenadiazines, related \p-heterocycles including
 Herz cations, radicals and molecular complexes, and Bunte salts
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3687
_journal_page_last               3696
_journal_paper_doi               10.1039/D1NJ05979C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C6 H4 Cl N S Se'
_chemical_formula_sum            'C6 H4 Cl N S Se'
_chemical_formula_weight         236.57
_chemical_name_systematic
;
 2,1,3-Benzothiaselenazolium chloride 
;
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-15 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.319(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8867(4)
_cell_length_b                   5.5755(2)
_cell_length_c                   17.6217(8)
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      2.33
_cell_volume                     768.55(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.044
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.419
_exptl_absorpt_correction_T_max  0.4840
_exptl_absorpt_correction_T_min  0.2825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.889
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+2.5224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2830
_reflns_number_total             3382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05979c2.cif
_cod_data_source_block           24_zm566
_cod_depositor_comments
'Adding full bibliography for 7061215--7061218.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061218
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              87457