Inverted azolophanes: alternant <i>o</i>-heteroarene/<i>p</i>-arene macrocycles.
Lin, Yun-Hsien; Wang, Xiqu; Szczepanik, Dariusz W.; Wieczorkiewicz, Paweł A; Miljanić, Ognjen Š; Chemical science 16 (2025) 19967–19972; doi:10.1039/d5sc05981j

data_1575864
_publ_section_title
;
 Inverted azolophanes: alternant <i>o</i>-heteroarene/<i>p</i>-arene
 macrocycles.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              19967
_journal_page_last               19972
_journal_paper_doi               10.1039/d5sc05981j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C74 H74 F4 N10 O6'
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_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
;
2025-08-07 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                74.348(2)
_cell_angle_beta                 75.957(2)
_cell_angle_gamma                78.119(2)
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_cell_length_b                   15.6560(4)
_cell_length_c                   21.4219(5)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      2.96
_cell_volume                     3234.27(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52586
_diffrn_reflns_point_group_measured_fraction_full 0.961
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_diffrn_reflns_theta_full        67.496
_diffrn_reflns_theta_max         67.496
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11223
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0810P)^2^+0.7825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7456
_reflns_number_total             11223
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL642_XW604
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_database_code               1575864
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              32291