2-[2-(4-Methoxyphenyl)-1-(phenylsulfonyl)vinyl]-3-(phenylthio)indole
Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Sadanandan, E.V.; Acta Crystallographica Section C 50 (1994) 789–791; doi:10.1107/S0108270193001817

data_2009690
_publ_section_title
;
 2-[2-(4-Methoxyphenyl)-1-(phenylsulfonyl)vinyl]-3-(phenylthio)indole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              789
_journal_page_last               791
_journal_paper_doi               10.1107/S0108270193001817
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C29 H23 N O3 S2'
_chemical_formula_weight         497.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.0
_cell_angle_beta                 123.33(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   24.414(2)
_cell_length_b                   11.587(2)
_cell_length_c                   21.1080(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     4989(2)
_computing_cell_refinement       'Frenz (1978)'
_computing_data_collection       'Enraf-Nonius CAD-4 diffractometer software'
_computing_data_reduction        'Frenz (1978)'
_computing_publication_material
'PARST (Nardelli, 1983) and PLUTO (Motherwell & Clegg, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3564
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      1.322
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.605
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     408
_refine_ls_number_reflns         3129
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.014449F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3129
_reflns_number_total             3129
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1018.cif
_cod_data_source_block           ha1018_structure_1_of_1
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.014449F^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)+0.014449F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4989.0
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C29 H23 N1 O3 S2'
_cod_database_code               2009690