Solvent-induced supramolecular self-assembly in a solid-state A1/A2-difunctionlized pillar[5]arene host
Vinodh, Mickey; Al-Azemi, Talal F.; CrystEngComm 26 (2024) 5138–5143; doi:10.1039/D4CE00771A

data_7249219
_publ_section_title
;
 Solvent-induced supramolecular self-assembly in a solid-state
 A1/A2-difunctionlized pillar[5]arene host
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5138
_journal_page_last               5143
_journal_paper_doi               10.1039/D4CE00771A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C124 H146 Br2 Cl12 O21'
_chemical_formula_weight         2557.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-01 deposited with the CCDC.	2024-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.730(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.9763(19)
_cell_length_b                   12.9809(10)
_cell_length_c                   24.889(2)
_cell_measurement_reflns_used    20201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.00
_cell_volume                     6490.2(10)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49692
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         25.003
_diffrn_reflns_theta_min         3.005
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11302
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1766P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.3150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4677
_reflns_number_total             11302
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00771a2.cif
_cod_data_source_block           Pillar_D1
_cod_depositor_comments
'Adding full bibliography for 7249218--7249222.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249219
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              77445