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_1566542
_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_moiety         'C492 H528 N48 O60'
_chemical_formula_sum            'C492 H528 N48 O60'
_chemical_formula_weight         8073.59
_chemical_name_common            CPOC-302-Pro
_space_group_crystal_system      trigonal
_space_group_IT_number           158
_space_group_name_Hall           'P 3 -2"c'
_space_group_name_H-M_alt        'P 3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   32.5182(19)
_cell_length_b                   32.5182(19)
_cell_length_c                   51.424(4)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4420
_cell_measurement_theta_min      2.3390
_cell_volume                     47092(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXD-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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  0.8666
_diffrn_reflns_av_unetI/netI     0.6196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            183245
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.023
_diffrn_reflns_theta_min         2.327
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.24a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_description       block
_exptl_crystal_F_000             8592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 1424 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1336
_refine_ls_number_reflns         58296
_refine_ls_number_restraints     2020
_refine_ls_restrained_S_all      4.135
_refine_ls_R_factor_all          0.4055
_refine_ls_R_factor_gt           0.1220
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0929P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.3757
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_full    0.855
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                7777
_reflns_number_total             58296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00395c2.cif
_cod_data_source_block           CPOC-302-Pro
_cod_original_cell_volume        47092(7)
_cod_database_code               1566542
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3892
_shelx_hkl_checksum              77423
_shelx_fab_checksum              95450