Synthesis and crystal structure of 3-phenyl-1,4,2-dithiazole-5-thione
Schriver, Melbourne J.; George, Tanner; Masuda, Jason D.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S205698902200888X

data_2244162
_publ_section_title
;
 Synthesis and crystal structure of 3-phenyl-1,4,2-dithiazole-5-thione
;
_journal_coeditor_code           HB8037
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205698902200888X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C8 H5 N S3'
_chemical_formula_moiety         'C8 H5 N S3'
_chemical_formula_sum            'C8 H5 N S3'
_chemical_formula_weight         211.31
_chemical_name_systematic
;
3-Phenyl-5<i>H</i>-1,4,2-dithiazole-5-thione
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                89.459(3)
_cell_angle_beta                 89.719(2)
_cell_angle_gamma                78.956(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7955(4)
_cell_length_b                   7.3789(5)
_cell_length_c                   10.0344(7)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      39.70
_cell_measurement_theta_min      2.81
_cell_volume                     421.15(5)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4 (Bruker, 2019)
;
_computing_data_reduction
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SAINT (Bruker, 2019)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49509
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_min         2.030
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       needle
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                3322
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8037sup1.cif
_cod_data_source_block           I
_cod_database_code               2244162
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.961
_shelx_hkl_checksum              43739
_shelx_res_checksum              4682
_cod_database_fobs_code 2244162