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_7061215
_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         'C7 H6 N2 O S Se'
_chemical_formula_sum            'C7 H6 N2 O S Se'
_chemical_formula_weight         245.16
_chemical_name_systematic
;
 6-Methoxy-3,1,2,4-benzothiaselenadiazine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                87.367(3)
_cell_angle_beta                 75.419(3)
_cell_angle_gamma                87.060(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6599(4)
_cell_length_b                   7.4329(4)
_cell_length_c                   8.7949(5)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.10
_cell_volume                     420.55(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7576
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.394
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-prism
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0351P)^2^+0.3393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1761
_reflns_number_total             1931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05979c2.cif
_cod_data_source_block           3_vim107
_cod_depositor_comments
'Adding full bibliography for 7061215--7061218.cif.'
_cod_database_code               7061215
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.335
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              98971