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_7249218
_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            'C62 H75 Br N2 O10'
_chemical_formula_weight         1088.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                75.969(5)
_cell_angle_beta                 89.341(6)
_cell_angle_gamma                62.754(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2957(12)
_cell_length_b                   12.2233(12)
_cell_length_c                   24.689(3)
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.06
_cell_volume                     2920.6(6)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.1402
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22026
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.061
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9923
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2748
_refine_ls_R_factor_gt           0.1037
_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^)+(0.1540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.3433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3156
_reflns_number_total             9923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00771a2.cif
_cod_data_source_block           Pillar_ADN1
_cod_depositor_comments
'Adding full bibliography for 7249218--7249222.cif.'
_cod_original_cell_volume        2920.6(5)
_cod_database_code               7249218
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              70450