Reaction of 4,5-Dichloro-1,2,3-dithiazolium Chloride with 2-(Phenylsulfonyl)acetonitrile
Plakas, Konstantinos; Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A.; Molbank 2022 (2022) M1322–; doi:10.3390/M1322

data_1566320
_publ_section_title
;
 Reaction of 4,5-Dichloro-1,2,3-dithiazolium Chloride with
 2-(Phenylsulfonyl)acetonitrile
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1322
_journal_paper_doi               10.3390/M1322
_journal_volume                  2022
_journal_year                    2022
_chemical_formula_moiety         'C10 H5 Cl N2 O2 S3'
_chemical_formula_sum            'C10 H5 Cl N2 O2 S3'
_chemical_formula_weight         316.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6146(12)
_cell_length_b                   15.4871(8)
_cell_length_c                   5.3576(3)
_cell_measurement_reflns_used    964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7120
_cell_measurement_theta_min      4.1320
_cell_volume                     1212.63(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2397
_diffrn_reflns_point_group_measured_fraction_full 0.665
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.800
_diffrn_reflns_theta_min         4.159
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       rods
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1529
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0420P)^2^+0.9356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.186
_reflns_Friedel_fraction_full    0.244
_reflns_Friedel_fraction_max     0.227
_reflns_number_gt                1363
_reflns_number_total             1529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            s8.cif
_cod_data_source_block           shelx
_cod_database_code               1566320
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.837
_oxdiff_exptl_absorpt_empirical_full_max 1.733
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              69553
_shelx_hkl_checksum              60991