Diethyl 2,2'-[1,3-phenylenebis(methylthio)]dibenzoate
Sillanpää, Reijo; Kivekäs, Raikko; Escriche, Lluis; Lucena, Natividad; Teixidor, Francesc; Casabó, Jaume; Acta Crystallographica Section C 50 (1994) 2049–2051; doi:10.1107/S0108270194008401

data_2010236
_publ_section_title
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 Diethyl 2,2'-[1,3-phenylenebis(methylthio)]dibenzoate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1107/S0108270194008401
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H26 O4 S2'
_chemical_formula_sum            'C26 H26 O4 S2'
_chemical_formula_weight         466.6
_space_group_IT_number           15
_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
_cell_angle_alpha                90.
_cell_angle_beta                 90.340(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.502(2)
_cell_length_b                   10.904(3)
_cell_length_c                   14.503(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13.2
_cell_volume                     2293.3(8)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2238
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1259
_refine_ls_R_factor_obs          0.052
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1259
_reflns_number_total             2144
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1169.cif
_cod_data_source_block           ab1169a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2293.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010236