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_1575867
_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            'C69 H68 N8 O9'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 95.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7923(4)
_cell_length_b                   22.1907(6)
_cell_length_c                   20.6091(5)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.53
_cell_volume                     6735.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX6'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.101
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.8061
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ('SADABS')
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.675
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         12761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0827P)^2^+4.8354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11377
_reflns_number_total             12761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL856_XW3080_sq
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575867
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              50715
_shelx_fab_checksum              64458