Holding of planar chirality of pillar[5]arene by kinetic trapping using host-guest interactions with achiral guest solvents.
Nagata, Yuuya; Suzuki, Misaki; Shimada, Yasuo; Sengoku, Hiroki; Nishida, Shungo; Kakuta, Takahiro; Yamagishi, Tada-Aki; Suginome, Michinori; Ogoshi, Tomoki; Chemical communications (Cambridge, England) 56 (2020) 8424–8427; doi:10.1039/d0cc03413d

data_7126704
_publ_section_title
;
 Holding of planar chirality of pillar[5]arene by kinetic trapping using
 host-guest interactions with achiral guest solvents.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8424
_journal_page_last               8427
_journal_paper_doi               10.1039/d0cc03413d
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_sum            'C183 H285 Br6 Cl3 O20'
_chemical_formula_weight         3390.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-12 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6057(16)
_cell_length_b                   25.5361(14)
_cell_length_c                   29.3687(17)
_cell_measurement_reflns_used    30409
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.99
_cell_volume                     18453.3(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2684
_diffrn_reflns_av_unetI/netI     0.6210
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            107122
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7216
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.1555
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 2214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1935
_refine_ls_number_reflns         38297
_refine_ls_number_restraints     2697
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.4349
_refine_ls_R_factor_gt           0.1261
_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^)+(0.1093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.3190
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                8761
_reflns_number_total             38297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03413d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126704--7126705.cif.'
_cod_database_code               7126704
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.766
_shelx_res_checksum              65475
_shelx_hkl_checksum              57454