Chiral Proline-Substituted Porous Organic Cages in Asymmetric Organocatalysis
Xu, Ning; Su, Kongzhao; M. El-Sayed, El-Sayed; Ju, Zhanfeng; Yuan, Daqiang; Chemical Science  (2022) –; doi:10.1039/D2SC00395C

data_1566543
_publ_section_title
;
 Chiral Proline-Substituted Porous Organic Cages in Asymmetric
 Organocatalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00395C
_journal_year                    2022
_chemical_formula_sum            'C280 H320 N32 O40'
_chemical_formula_weight         4773.66
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.444(4)
_cell_angle_beta                 81.795(4)
_cell_angle_gamma                63.273(4)
_cell_formula_units_Z            2
_cell_length_a                   28.4101(12)
_cell_length_b                   30.2731(13)
_cell_length_c                   32.7364(15)
_cell_measurement_reflns_used    17331
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      75.7440
_cell_measurement_theta_min      1.9350
_cell_volume                     24818(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1554
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            330746
_diffrn_reflns_point_group_measured_fraction_full 0.724
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.085
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.639
_exptl_crystal_description       block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Flack x determined using 6632 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.53(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4273
_refine_ls_number_reflns         142785
_refine_ls_number_restraints     15362
_refine_ls_restrained_S_all      1.327
_refine_ls_R_factor_all          0.3500
_refine_ls_R_factor_gt           0.2292
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4808
_refine_ls_wR_factor_ref         0.5579
_reflns_Friedel_coverage         0.429
_reflns_Friedel_fraction_full    0.455
_reflns_Friedel_fraction_max     0.403
_reflns_number_gt                41462
_reflns_number_total             142785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00395c2.cif
_cod_data_source_block           CPOC-401-Pro
_cod_database_code               1566543
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1872
_shelx_hkl_checksum              26700
_shelx_fab_checksum              40115