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_1575863
_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            'C42 H32 Cl2 N4 O4'
_chemical_formula_weight         727.61
_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-2018/3
_audit_update_record
;
2025-08-07 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.0600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7306(2)
_cell_length_b                   8.77900(10)
_cell_length_c                   24.8572(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.44
_cell_measurement_theta_min      2.79
_cell_volume                     3450.82(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34272
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.471
_diffrn_reflns_theta_max         66.471
_diffrn_reflns_theta_min         2.794
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     563
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0737P)^2^+1.5917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5386
_reflns_number_total             5964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05981j2.cif
_cod_data_source_block           JL310-14_XW511
_cod_depositor_comments
'Adding full bibliography for 1575863--1575867.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1575863
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              7651