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_1567008
_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                 101.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1106(3)
_cell_length_b                   40.2961(10)
_cell_length_c                   15.5297(3)
_cell_measurement_reflns_used    16836
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.6290
_cell_measurement_theta_min      3.0870
_cell_volume                     8665.3(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64513
_diffrn_reflns_point_group_measured_fraction_full 0.727
_diffrn_reflns_point_group_measured_fraction_max 0.699
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.116
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
; 
 Flack x determined using 5209 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.035(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1627
_refine_ls_number_reflns         24287
_refine_ls_number_restraints     4192
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1105P)^2^+0.1616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.442
_reflns_Friedel_fraction_full    0.462
_reflns_Friedel_fraction_max     0.435
_reflns_number_gt                19961
_reflns_number_total             24287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01876d2.cif
_cod_data_source_block           qq
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1567008
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1318
_shelx_hkl_checksum              44551