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_1575865
_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
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_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
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
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_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 0.972
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_theta_max         68.403
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_exptl_absorpt_correction_T_max  0.8643
_exptl_absorpt_correction_T_min  0.7236
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ('SADABS')
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+9.5484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1930
_refine_ls_wR_factor_ref         0.2290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7634
_reflns_number_total             15437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL641_XW3084
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_original_cell_volume        8691.8(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C79 H79.80 N11 O9'
_cod_database_code               1575865
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              98815
_shelx_fab_checksum              44461