2,5-Bis(methylthio)-1,4-benzoquinone and 2-methyl-3-(methylsulfonyl)benzo[<i>b</i>]thiophene
Parvez, Masood; Mesher, Shaun T.; Clark, Peter D.; Acta Crystallographica Section C 56 (2000) 574–576; doi:10.1107/S0108270100001402

data_2010885
_publ_section_title
;
 2,5-Bis(methylthio)-1,4-benzoquinone and
 2-methyl-3-(methylsulfonyl)benzo[<i>b</i>]thiophene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1107/S0108270100001402
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H10 O2 S2'
_chemical_formula_sum            'C10 H10 O2 S2'
_chemical_formula_weight         226.30
_chemical_name_common            2-Methyl-3-(methylsulfonyl)benzo[b]thiophene
_chemical_name_systematic
;
2-Methyl-3-(methylsulfonyl)benzo[b]thiophene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.8228(5)
_cell_length_b                   10.4400(10)
_cell_length_c                   8.6217(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     516.82(9)
_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_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  Rigaku-AFC-6S
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1385
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .48
_exptl_absorpt_correction_T_max  .85
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
via \y-scan (3 reflections) (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             236
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .35
_refine_diff_density_max         .23
_refine_diff_density_min         -.29
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.07(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.19
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .109
_reflns_number_gt                1063
_reflns_number_total             1268
_reflns_threshold_expression     I<2\s(I)
_cod_data_source_file            bk1513.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured ' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        516.80(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2010885
_cod_database_fobs_code          2010885