2-[1-Phenylsulfonyl-2-(3,4,5-trimethoxyphenyl)vinyl]-3-(phenylthio)indole
Sivaraman, J.; Subramanian, K.; Velmurugan, D.; Subramanian, E.; Sadanandan, E.V.; Acta Crystallographica Section C 50 (1994) 784–787; doi:10.1107/S0108270193009977

data_2009660
_publ_section_title
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 2-[1-Phenylsulfonyl-2-(3,4,5-trimethoxyphenyl)vinyl]-3-(phenylthio)indole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              784
_journal_page_last               787
_journal_paper_doi               10.1107/S0108270193009977
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H27 N O5 S2'
_chemical_formula_weight         557
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                71.09(2)
_cell_angle_beta                 89.87(2)
_cell_angle_gamma                82.28(2)
_cell_formula_units_Z            2
_cell_length_a                   10.849(2)
_cell_length_b                   11.311(2)
_cell_length_c                   12.013(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1380.6(5)
_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  0.0073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4887
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      1.321
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.2937
_refine_diff_density_min         -0.3825
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4394
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.011683F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          4394
_reflns_number_total             4624
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1073.cif
_cod_data_source_block           ab1073_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.011683F^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) +
0.011683F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1380.61
_cod_original_formula_sum        'C31 H27 N1 O5 S2'
_cod_database_code               2009660