Structure du 2,5-diphényl-3-furyl 2,5-diphényl-3-thiényl sulfoxyde
Ginderow, D.; Mornon, J.-P.; Erdelmeier, I.; Dansette, P.; Mansuy, D.; Acta Crystallographica Section C 49 (1993) 2009–2012; doi:10.1107/S0108270193005487

data_2001253
_publ_section_title
;
 Structure du 2,5-diph\'enyl-3-furyl 2,5-diph\'enyl-3-thi\'enyl
 sulfoxyde
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2009
_journal_page_last               2012
_journal_paper_doi               10.1107/S0108270193005487
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C32 H22 O2 S2'
_chemical_formula_sum            'C32 H22 O2 S2'
_chemical_formula_weight         502.65
_chemical_name_systematic
;
3-(2,5-diphenylfuryl)-3-(2,5-diphenylthienyl)sulfoxyde
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'IntTabIV (S,C,O) and Stewart, Davidson & Simpson (1965) (H)'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.65(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.214(8)
_cell_length_b                   12.727(5)
_cell_length_c                   10.451(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     2526.6(18)
_computing_cell_refinement
'une version modifi\'ee de ORFLS (Busing, Martin & Levy, 1962)'
_computing_data_collection       'SHELXS86 (Sheldrick, 1986)'
_computing_molecular_graphics    'ORTEPII(Johnson, 1976)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'diffractom\`etre Philips PW1100'
_diffrn_measurement_method       'flying stepscan (logiciel Philips)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'tube \`a rayons X'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1,5418
_diffrn_reflns_av_R_equivalents  0,043
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4710
_diffrn_reflns_theta_max         65,25
_diffrn_reflns_theta_min         4,18
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2,08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prismatique
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0,50
_exptl_crystal_size_mid          0,30
_exptl_crystal_size_min          0,20
_refine_diff_density_max         0,198
_refine_diff_density_min         -0,180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4,243
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           compl\`ete
_refine_ls_number_constraints    0
_refine_ls_number_parameters     413
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0,064
_refine_ls_shift/esd_max         0,072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0,064
_reflns_number_observed          2219
_reflns_number_total             4228
_reflns_observed_criterion
' F>6,33(echelle absolue) 0,060<sin\q/\l<0,540 \%A^-1^'
_cod_data_source_file            pa1041.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2526.58
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001253