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_2010884
_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         'C8 H8 O2 S2'
_chemical_formula_sum            'C8 H8 O2 S2'
_chemical_formula_weight         200.26
_chemical_name_common            2,5-bis(methylthio)-1,4-benzoquinone
_chemical_name_systematic
;
2,5-Bis(methylthio)-1,4-benzoquinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.040(10)
_cell_angle_beta                 80.60(2)
_cell_angle_gamma                86.09(3)
_cell_formula_units_Z            1
_cell_length_a                   4.032(2)
_cell_length_b                   5.7170(10)
_cell_length_c                   9.6260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     218.02(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_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  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1535
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.17
_exptl_absorpt_correction_T_max  .66
_exptl_absorpt_correction_T_min  .22
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 \y-scan (3 reflections) (North et al., 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             104
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .08
_refine_diff_density_max         .39
_refine_diff_density_min         -.32
_refine_ls_extinction_coef       .060(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .043
_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^)+(0.0671P)^2^+0.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .111
_reflns_number_gt                757
_reflns_number_total             791
_reflns_threshold_expression     I<2\s(I)
_cod_data_source_file            bk1513.cif
_cod_data_source_block           I
_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        218.00(10)
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               2010884