Customizing circularly polarized afterglow by stepwise chiral amplification in BINAPs/BINAPOs
Yang, Bo; Yan, Suqiong; Ban, Shirong; Ma, Hui; Zhang, Yuan; Feng, Fanda; Huang, Wei; Chemical Science 16 (2025) 9393–9405; doi:10.1039/D4SC08710K

data_1574422
_publ_section_title
;
 Customizing circularly polarized afterglow by stepwise chiral
 amplification in BINAPs/BINAPOs
;
_journal_issue                   21
_journal_name_full               'Chemical Science'
_journal_page_first              9393
_journal_page_last               9405
_journal_paper_doi               10.1039/D4SC08710K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C168 H132 N4 O8 P4'
_chemical_formula_weight         2458.65
_chemical_properties_physical    Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2025-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.281(2)
_cell_angle_beta                 99.666(2)
_cell_angle_gamma                110.711(2)
_cell_formula_units_Z            2
_cell_length_a                   17.3151(8)
_cell_length_b                   19.7760(9)
_cell_length_c                   24.0152(10)
_cell_measurement_reflns_used    26167
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      108.312
_cell_measurement_theta_min      3.442
_cell_volume                     7152.9(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            93757
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.156
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    0.612
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         26167
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1840
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0972P)^2^+9.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12041
_reflns_number_total             26167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08710k3.cif
_cod_data_source_block           P2-OMe
_cod_depositor_comments          'Adding full bibliography for 1574422.cif.'
_cod_database_code               1574422
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              8639