2,3-Bis(ethylsulfonyl)benzo[<i>b</i>]thiophene
Parvez, M.; Mesher, S. T. E.; Clark, P. D.; Acta Crystallographica Section C 52 (1996) 905–907; doi:10.1107/S0108270195013369

data_2004684
_publ_section_title
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 2,3-Bis(ethylsulfonyl)benzo[<i>b</i>]thiophene
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              905
_journal_page_last               907
_journal_paper_doi               10.1107/S0108270195013369
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C12 H14 O4 S3'
_chemical_formula_moiety         'C12 H14 O4 S3'
_chemical_formula_structural     'C12 H14 O4 S3'
_chemical_formula_sum            'C12 H14 O4 S3'
_chemical_formula_weight         318.42
_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                91.54(2)
_cell_angle_beta                 111.070(10)
_cell_angle_gamma                82.00(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7590(10)
_cell_length_b                   11.745(3)
_cell_length_c                   7.3220(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     695.8(2)
_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  0.0145
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4333
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.31
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   ' psi-scan of 3 reflections '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             332.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       6.05299
_refine_ls_extinction_method
'Zachariasen (1968) Type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.081
_refine_ls_hydrogen_treatment
'H atoms riding at geometrically idealized positions, with C---H = 0.95\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2579
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0383
_reflns_number_observed          2579
_reflns_number_total             4086
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            as1212.cif
_cod_data_source_block           as1212
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(Fo) ' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004684