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_7134800
_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'
_chemical_formula_sum            'C84 H54 N8'
_chemical_formula_weight         1175.35
_chemical_name_systematic        TNCA
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2kr3dv
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0146(5)
_cell_length_b                   9.9226(2)
_cell_length_c                   36.4335(8)
_cell_measurement_reflns_used    18.6088
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      96.080
_cell_measurement_theta_min      4.749
_cell_volume                     8284.2(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    shelxle
_computing_publication_material  SHELXL2019
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      184(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            148146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_min         3.858
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         15218
_refine_ls_number_restraints     1214
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1365P)^2^+0.0497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7917
_reflns_number_total             15218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00380f2.cif
_cod_data_source_block           cu_lijiaji_20240515_0m_a_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134800
_shelx_shelxl_version_number     2019/1
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              58875
_shelx_fab_checksum              8180