Enantioselective Assembly and Recognition of Heterochiral Porous Organic Cages Deduced from Binary Chiral Components
Jiang, Jianzhuang; Liu, Chao; Jin, Yucheng; Qi, Dongdong; Ding, Xu; Ren, Huimin; Wang, Hailong; Chemical Science  (2022) –; doi:10.1039/D2SC01876D

data_1567007
_publ_section_title
;
 Enantioselective Assembly and Recognition of Heterochiral Porous Organic
 Cages Deduced from Binary Chiral Components
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01876D
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_sum            'C156 H144 Cl6 N12 O6'
_chemical_formula_weight         2495.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-10 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.516(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9655(4)
_cell_length_b                   39.9035(10)
_cell_length_c                   15.4673(3)
_cell_measurement_reflns_used    8898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.6580
_cell_measurement_theta_min      2.9130
_cell_volume                     8474.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            55680
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.738
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.277
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    1.309
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 3732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.049(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         25546
_refine_ls_number_restraints     4138
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2295
_reflns_Friedel_coverage         0.519
_reflns_Friedel_fraction_full    0.560
_reflns_Friedel_fraction_max     0.512
_reflns_number_gt                13420
_reflns_number_total             25546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01876d2.cif
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1567007
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94165
_shelx_hkl_checksum              24484