[1,3]Dithiolo[4,5-<i>b</i>][1]benzothiophene-2-thione
Parvez, M.; Mesher, S. T. E.; Clark, P. D.; Acta Crystallographica Section C 52 (1996) 1503–1505; doi:10.1107/S0108270195016532

data_2004978
_publ_section_title
;
 [1,3]Dithiolo[4,5-<i>b</i>][1]benzothiophene-2-thione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1503
_journal_page_last               1505
_journal_paper_doi               10.1107/S0108270195016532
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C9 H4 S4'
_chemical_formula_moiety         'C9 H4 S4'
_chemical_formula_structural     'C9 H4 S4'
_chemical_formula_sum            'C9 H4 S4'
_chemical_formula_weight         240.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.144(3)
_cell_length_b                   4.0360(10)
_cell_length_c                   20.956(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      10.0
_cell_volume                     1900.2(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1995
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan (3 reflections) '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.856
_refine_ls_hydrogen_treatment    'H atoms riding with C---H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1089
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.016(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0569
_reflns_number_observed          1089
_reflns_number_total             1938
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            fg1109.cif
_cod_data_source_block           fg1109
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

 Correcting space group symmetry operation list:
 1) Removing duplicate symmetry operations:
    x,y,z
    -x,y,-z+1/2
    -x,-y,-z
    x,-y,z+1/2
 2) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,-y+1/2,-z
    -x+1/2,y+1/2,-z+1/2
    x+1/2,-y+1/2,z+1/2
    x+1/2,y+1/2,z

 Adding the Hall space group symbol and the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.016(F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.016(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1900.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004978