Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.
Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.; International journal of molecular sciences 24 (2023) 8835–; doi:10.3390/ijms24108835

data_1569280
_publ_section_title
;
 Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo
 Derivatives: Molecular Structure and Reactivity.
;
_journal_issue                   10
_journal_name_full               'International journal of molecular sciences'
_journal_page_first              8835
_journal_paper_doi               10.3390/ijms24108835
_journal_volume                  24
_journal_year                    2023
_chemical_formula_moiety         '2(Br C3 N2 S)'
_chemical_formula_sum            'C6 Br2 N4 S2'
_chemical_formula_weight         352.04
_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'
_audit_creation_date             2023-05-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 119.312(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1779(4)
_cell_length_b                   3.88730(10)
_cell_length_c                   16.1804(4)
_cell_measurement_reflns_used    22563
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.5890
_cell_measurement_theta_min      2.8630
_cell_volume                     887.28(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -48.00   6.25   0.35    3.00    --  -17.87  96.00 -89.00  155
  2  \w    -29.00  48.00   0.35    3.00    --   18.03 -96.00 161.00  220
  3  \w    -29.00  55.70   0.35    3.00    --  -17.87  19.00-120.00  242
  4  \w    -90.00  -8.10   0.35    3.00    --  -17.87 -38.00 -30.00  234
  5  \w    -90.00  -5.30   0.35    3.00    --  -17.87 -57.00-120.00  242
  6  \w    -56.00   4.20   0.35    3.00    --   18.03 -19.00 120.00  172
  7  \w     -4.00  89.10   0.35    3.00    --   18.03  77.00 150.00  266
  8  \w     39.00  88.70   0.35    3.00    --   18.03-178.00  60.00  142
  9  \w      4.00  88.70   0.35    3.00    --   18.03  57.00  60.00  242
 10  \w    -56.00   4.20   0.35    3.00    --   18.03 -19.00-150.00  172
 11  \w    -32.00  52.70   0.35    3.00    --  -17.87  57.00  30.00  242
 12  \w      7.00  88.90   0.35    3.00    --   18.03  38.00-180.00  234
 13  \w    -23.00  49.10   0.35    3.00    --   18.03 -99.00-150.00  206
 14  \w    -23.00  49.10   0.35    3.00    --   18.03 -99.00 -90.00  206
 15  \w      4.00  88.70   0.35    3.00    --   18.03  57.00 -90.00  242
 16  \w    -23.00   2.20   0.35    3.00    --   18.03 -99.00  30.00   72
 17  \w    -54.00  21.25   0.35    3.00    --   18.03 -38.00  60.00  215
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.492
_exptl_absorpt_coefficient_mu    9.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.192
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0786P)^2^+0.9573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1906
_reflns_number_total             1924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2210625.cif
_cod_data_source_block           tim-31
_cod_original_cell_volume        887.28(4)
_cod_database_code               1569280
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.251
_shelx_estimated_absorpt_t_min   0.075
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.521(3)
 0.479(3)
;
_shelx_res_checksum              8796
_shelx_hkl_checksum              94157
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;