2,3,6,7-Tetrakis(methylthio)benzo[<i>b</i>]thiophene
Parvez, M.; Mesher, S. T. E.; Clark, P. D.; Acta Crystallographica Section C 52 (1996) 1248–1250; doi:10.1107/S0108270195015630

data_2004876
_publ_section_title
;
 2,3,6,7-Tetrakis(methylthio)benzo[<i>b</i>]thiophene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1248
_journal_page_last               1250
_journal_paper_doi               10.1107/S0108270195015630
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C12 H14 S5'
_chemical_formula_moiety         'C12 H14 S5'
_chemical_formula_structural     'C12 H14 S5'
_chemical_formula_sum            'C12 H14 S5'
_chemical_formula_weight         318.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.131(3)
_cell_length_b                   7.5410(10)
_cell_length_c                   14.758(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1453.3(5)
_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      170
_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  0.0272
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2910
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   ' psi-scan of 3 reflections '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.838
_refine_ls_hydrogen_treatment    'H atoms riding with C---H 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0638
_refine_ls_shift/esd_max         0.0248
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.015(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          1365
_reflns_number_total             2785
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            fg1108.cif
_cod_data_source_block           fg1108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.015(Fo^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^(Fo) + 0.015(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1453.3(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004876