4,4',5,5'-Tetraphenyl-2,2'-dithiodi-1,3-oxazole
Jikun Li; Guofang He; Acta Crystallographica Section E 63 (2007) o4783–o4783; doi:10.1107/S1600536807058369

data_2216397
_publ_section_title
;
 4,4',5,5'-Tetraphenyl-2,2'-dithiodi-1,3-oxazole
;
_journal_coeditor_code           CV2354
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4783
_journal_page_last               o4783
_journal_paper_doi               10.1107/S1600536807058369
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H20 N2 O2 S2'
_chemical_formula_moiety         'C30 H20 N2 O2 S2'
_chemical_formula_sum            'C30 H20 N2 O2 S2'
_chemical_formula_weight         504.60
_chemical_name_systematic
;
4,4',5,5'-Tetraphenyl-2,2'-dithiodi-1,3-oxazole
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.60540(12)
_cell_length_b                   10.1073(4)
_cell_length_c                   8.1631(3)
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.429
_cell_measurement_theta_min      2.662
_cell_volume                     2525.16(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1271
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0525
_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^)+(0.026P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                847
_reflns_number_total             2167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2354.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2n 2a b'
_cod_database_code               2216397
_cod_database_fobs_code          2216397