Diethyl 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrrole-3-carboxylate]
Ming Li; Guo-Rui Cao; Li-Rong Weng; Acta Crystallographica Section E 64 (2008) o21–o21; doi:10.1107/S1600536807061545

data_2216867
_publ_section_title
;Diethyl
 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrrole-3-carboxylate]
;
_journal_coeditor_code           AT2503
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o21
_journal_page_last               o21
_journal_paper_doi               10.1107/S1600536807061545
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C38 H32 F2 N4 O4 S'
_chemical_formula_moiety         'C38 H32 F2 N4 O4 S'
_chemical_formula_sum            'C38 H32 F2 N4 O4 S'
_chemical_formula_weight         678.74
_chemical_name_systematic
;
Diethyl 5,5'-thiobis[2-amino-4-(4-fluorophenyl)-1-phenyl-1<i>H</i>-pyrrole-3-
carboxylate]
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.944(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.158(3)
_cell_length_b                   19.160(4)
_cell_length_c                   14.958(3)
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.56
_cell_volume                     3333.2(13)
_computing_cell_refinement       'SAINT  (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.9695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                1645
_reflns_number_total             2942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2503.cif
_cod_data_source_block           I
_cod_original_cell_volume        3333.0(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216867
_cod_database_fobs_code          2216867