Structural isomers of imine-linked covalent organic cages with divergent photocatalytic properties
Li, Jiajia; Yang, Yanping; Hii, Shan Shiang; Zhu, Xinyuan; Wang, Youfu; Chemical Communications 61 (2025) 7281–7284; doi:10.1039/D5CC00380F

data_7134799
_publ_section_title
;
 Structural isomers of imine-linked covalent organic cages with divergent
 photocatalytic properties
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              7281
_journal_page_last               7284
_journal_paper_doi               10.1039/D5CC00380F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C84 H54 N8,8(C5H5N)'
_chemical_formula_sum            'C84 H54 N8'
_chemical_formula_weight         1175.35
_chemical_name_systematic        TCNA
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2kr3ct
_audit_creation_date             2025-03-28
_audit_creation_method
;
Olex2 1.5-ac6-018
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.902(2)
_cell_angle_beta                 83.492(2)
_cell_angle_gamma                77.695(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8437(4)
_cell_length_b                   25.2054(9)
_cell_length_c                   37.5571(14)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.48
_cell_measurement_theta_min      2.45
_cell_volume                     9619.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX 4'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            91481
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        66.651
_diffrn_reflns_theta_max         66.651
_diffrn_reflns_theta_min         2.453
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.7830.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.812
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1657
_refine_ls_number_reflns         33070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0776
_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^)+(0.1235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14695
_reflns_number_total             33070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00380f2.cif
_cod_data_source_block           t
_cod_database_code               7134799
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C17(H17), C18(H18), C20(H20), C2(H2), C21(H21), C22(H22), C24(H24), C25(H25),
 C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C37(H37),
  C38(H38), C39(H39), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C70(H70), C73(H73),
 C74(H74), C75(H75), C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84),
  C86(H86), C87(H87), C88(H88), C91(H91), C94(H94), C95(H95), C96(H96),
 C97(H97), C99(H99), C101(H101), C102(H102), C104(H104), C105(H105), C106(H106),
  C108(H108), C109(H109), C111(H111), C112(H112), C114(H114), C115(H115),
 C117(H117), C118(H118), C119(H119), C122(H122), C123(H123), C124(H124),
 C127(H127), C130(H130), C131(H131), C132(H132), C133(H133), C136(H136),
 C138(H138), C139(H139), C141(H141), C142(H142), C144(H144), C145(H145),
 C147(H147), C148(H148), C149(H149), C151(H151), C152(H152), C153(H153),
 C156(H156), C159(H159), C160(H160), C161(H161), C162(H162), C164(H164),
 C166(H166), C167(H167), C169(H169), C170(H170)
;
_shelx_res_checksum              1181
_shelx_fab_checksum              75207
_olex2_submission_special_instructions 'No special instructions were received'