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_1507696
_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 Se2'
_chemical_formula_sum            'C76 H72 N2 O8 Se2'
_chemical_formula_weight         1299.28
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 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            6
_cell_length_a                   9.2984(1)
_cell_length_b                   9.2984(1)
_cell_length_c                   124.047(1)
_cell_measurement_reflns_used    21658
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.77
_cell_measurement_theta_min      2.49
_cell_volume                     9288.24(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Supernova A'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       154
_diffrn_reflns_limit_l_min       -150
_diffrn_reflns_number            75389
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         74.88
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.261
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0101P)^2^+26.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6358
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol300870s_si_002.cif
_cod_data_source_block           4-6a
_cod_depositor_comments
'Adding full bibliography for 1507694--1507697.cif.'
_cod_original_cell_volume        9288.26(16)
_cod_database_code               1507696