Bis[4-(5-methoxycarbonyl-2-thienyl)phenyl] sulfide
Anwar Usman; Ibrahim Abdul Razak; Suchada Chantrapromma; Hoong-Kun Fun; Dipanjan Pan; Jayanta Kumar Ray; Acta Crystallographica Section E 57 (2001) o842–o843; doi:10.1107/S1600536801013034

data_2200480
_publ_section_title
;
 Bis[4-(5-methoxycarbonyl-2-thienyl)phenyl] sulfide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o842
_journal_page_last               o843
_journal_paper_doi               10.1107/S1600536801013034
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H18 O4 S3'
_chemical_formula_moiety         'C24 H18 O4 S3'
_chemical_formula_sum            'C24 H18 O4 S3'
_chemical_formula_weight         466.56
_chemical_name_systematic
;
4,4'-Bis(5-Carbomethoxy-2-thienyl)phenyl sulfide
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8692(3)
_cell_length_b                   6.0255(2)
_cell_length_c                   29.7783(6)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      1.37
_cell_volume                     2123.90(10)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
'SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .971
_diffrn_measured_fraction_theta_max .971
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0615
_diffrn_reflns_av_sigmaI/netI    .0634
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7327
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .379
_exptl_absorpt_correction_T_max  .9349
_exptl_absorpt_correction_T_min  .8390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .18
_refine_diff_density_max         .268
_refine_diff_density_min         -.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          .0743
_refine_ls_R_factor_gt           .0528
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0803P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1505
_reflns_number_gt                1895
_reflns_number_total             2620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6050.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200480
_cod_database_fobs_code          2200480