A Dual-Responsive Cationic Acridinium Nanohoop: Redox Activity and Acid/Base-Controlled Reversible Guest Capture and Release
Ming, Jiao; Zhang, Jin; Hu, Yan; Lan, Kai; Zhang, Dongmei; Li, Ping; Miao, Jiarong; Jiang, Jiyong; Zhang, Xiaobo; Zhong, Hanchi; Yu, Peiyuan; Cheng, Chuyang; Chemical Science  (2026) –; doi:10.1039/D6SC01132B

data_1577088
_publ_section_title
;
 A dual-responsive cationic acridinium nanohoop: redox activity and
 acid/base-controlled reversible guest capture and release.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              10744
_journal_page_last               10754
_journal_paper_doi               10.1039/d6sc01132b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C4 H8 O, C67 H45 N O'
_chemical_formula_sum            'C71 H53 N O2'
_chemical_formula_weight         952.14
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-05-08 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                79.650(4)
_cell_angle_beta                 79.495(4)
_cell_angle_gamma                73.761(4)
_cell_formula_units_Z            4
_cell_length_a                   12.6507(8)
_cell_length_b                   17.9247(11)
_cell_length_c                   25.9006(19)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      54.894
_cell_measurement_theta_min      3.048
_cell_volume                     5492.6(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.2025
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45042
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.348
_diffrn_reflns_theta_min         2.543
_diffrn_source_current           2.86
_diffrn_source_power             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1824 before and 0.0936 after correction.
The Ratio of minimum to maximum transmission is 0.6028.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         20364
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.2425
_refine_ls_R_factor_gt           0.1515
_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^)+(0.0200P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2959
_refine_ls_wR_factor_ref         0.3501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9031
_reflns_number_total             20364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01132b2.cif
_cod_data_source_block           231113mj
_cod_depositor_comments
'Adding full bibliography for 1577088--1577090.cif.'
_cod_database_code               1577088
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Rigid bond restraints
 C88, C91
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C102 \\sim C101 \\sim C97 \\sim C100: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
 C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44),
 C47(H47), C48(H48), C51(H51), C52(H52), C55(H55), C56(H56), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C81(H81),
  C82(H82), C83(H83), C84(H84), C86(H86), C87(H87), C89(H89), C90(H90),
 C92(H92), C93(H93), C95(H95), C96(H96), C98(H98), C99(H99), C101(H101),
 C102(H102), C104(H104), C105(H105), C107(H107), C108(H108), C110(H110),
 C111(H111), C114(H114), C115(H115), C118(H118), C119(H119), C122(H122),
 C123(H123), C126(H126), C127(H127), C129(H129), C130(H130), C131(H131),
 C132(H132), C133(H133), C134(H134), C135(H135), C136(H136), C137(H137),
 C138(H138), C139(H139), C140(H140), C141(H141), C142(H142)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_smtbx_masks_void_probe_radius   0.8
_smtbx_masks_void_truncation_radius 2.0
_shelx_res_checksum              79079
_shelx_fab_checksum              11276
_olex2_submission_special_instructions 'No special instructions were received'