3<i>H</i>-1,2-Benzodithiole-3-thione
Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; IUCrData 1 (2016) x161688–; doi:10.1107/S2414314616016886

data_1544355
_publ_section_title
;
 3<i>H</i>-1,2-Benzodithiole-3-thione
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161688
_journal_paper_doi               10.1107/S2414314616016886
_journal_volume                  1
_journal_year                    2016
_chemical_formula_moiety         'C7 H4 S3'
_chemical_formula_sum            'C7 H4 S3'
_chemical_formula_weight         184.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.223(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.1921(9)
_cell_length_b                   7.5999(5)
_cell_length_c                   15.2507(11)
_cell_measurement_reflns_used    16526
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4110
_cell_measurement_theta_min      3.3650
_cell_volume                     1475.36(18)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>, 2003)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17502
_diffrn_reflns_theta_full        27.331
_diffrn_reflns_theta_max         29.629
_diffrn_reflns_theta_min         3.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
(Clark & Reid, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.374
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.137
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0003912
_refine_ls_shift/su_mean         0.0000268
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.09P)^2^ +10.33P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1737
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                1784
_reflns_number_total             1969
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            hb4088sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1544355
_cod_database_fobs_code          1544355