Adaptive nitrogen-containing buckybowl: a versatile receptor for curved and planar aromatic molecules
Chen, Xu-Lang; Yu, Si-Qian; Zheng, Zi-You; Cheng, Zhao-Yi; Chen, An-Na; Liang, Jia-Qi; Sun, Xin; Zheng, Chunyang; Huang, Xiaohuan; Gong, Han-Yuan; Chemical Science 16 (2025) 7537–7543; doi:10.1039/D5SC00988J

data_1574218
_publ_section_title
;
 Adaptive nitrogen-containing buckybowl: a versatile receptor for curved
 and planar aromatic molecules
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7537
_journal_page_last               7543
_journal_paper_doi               10.1039/D5SC00988J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C66 H54 N2 O2'
_chemical_formula_weight         907.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-22 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.763(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9514(9)
_cell_length_b                   7.1173(7)
_cell_length_c                   18.5132(9)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.467
_cell_measurement_theta_min      3.219
_cell_volume                     2343.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24729
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        62.467
_diffrn_reflns_theta_max         62.467
_diffrn_reflns_theta_min         3.219
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59062
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     681
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1273P)^2^+1.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.829
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                4434
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00988j2.cif
_cod_data_source_block           c
_cod_depositor_comments          'Adding full bibliography for 1574218.cif.'
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               1574218
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              64649