Helicity discrimination in diaryl dichalcogenides generated by inclusion complexation with chiral hosts.
Olszewska, Teresa; Nowak, Elżbieta; Gdaniec, Maria; Połoński, Tadeusz; Organic letters 14 (2012) 2568–2571; doi:10.1021/ol300870s

data_1507697
_publ_section_title
;
 Helicity discrimination in diaryl dichalcogenides generated by inclusion
 complexation with chiral hosts.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2568
_journal_page_last               2571
_journal_paper_doi               10.1021/ol300870s
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C33 H32 O4), C10 H8 N2 Te2'
_chemical_formula_sum            'C76 H72 N2 O8 Te2'
_chemical_formula_weight         1396.56
_space_group_IT_number           151
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 31 1 2'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.4185(2)
_cell_length_b                   9.4185(2)
_cell_length_c                   62.497(2)
_cell_measurement_reflns_used    17549
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.81
_cell_volume                     4801.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            55633
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+8.3655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                6678
_reflns_number_total             7203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300870s_si_002.cif
_cod_data_source_block           5-6a
_cod_depositor_comments
'Adding full bibliography for 1507694--1507697.cif.'
_cod_database_code               1507697