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_7126705
_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_formula_sum            'C86 H132 Cl2 O10'
_chemical_formula_weight         1396.81
_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                   15.581(3)
_cell_length_b                   22.162(4)
_cell_length_c                   23.828(4)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.645
_cell_measurement_theta_min      3.02
_cell_volume                     8228(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.2448
_diffrn_reflns_av_unetI/netI     0.2682
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.022
_exptl_absorpt_coefficient_mu    0.134
_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    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.2165
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         18779
_refine_ls_number_restraints     946
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.3772
_refine_ls_R_factor_gt           0.1583
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.3425
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5366
_reflns_number_total             18779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03413d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126704--7126705.cif.'
_cod_database_code               7126705
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              11685
_shelx_hkl_checksum              41750