In(OTf)<sub>3</sub>-catalyzed reorganization/cycloaddition of two imine units and subsequent modular assembly of acridinium photocatalysts.
Nan, Jiang; Huang, Guanjie; Liu, Shilei; Wang, Jing; Ma, Yangmin; Luan, Xinjun; Chemical science 14 (2023) 5160–5166; doi:10.1039/d3sc00163f

data_1568879
_publ_section_title
;
 In(OTf)<sub>3</sub>-catalyzed reorganization/cycloaddition of two imine
 units and subsequent modular assembly of acridinium photocatalysts.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5160
_journal_page_last               5166
_journal_paper_doi               10.1039/d3sc00163f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C27 H19 N'
_chemical_formula_weight         357.43
_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
;
2022-11-01 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.886(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.744(2)
_cell_length_b                   6.4582(12)
_cell_length_c                   26.975(5)
_cell_measurement_reflns_used    3944
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      3.02
_cell_volume                     1871.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      276(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1562
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34270
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0084(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.2476
_refine_ls_R_factor_gt           0.1243
_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^)+(0.0618P)^2^+6.1677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2455
_refine_ls_wR_factor_ref         0.2928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2050
_reflns_number_total             4274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00163f2.cif
_cod_data_source_block           SUST_3191_0m
_cod_depositor_comments
'Adding full bibliography for 1568879--1568880.cif.'
_cod_original_cell_volume        1871.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568879
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27121
_shelx_hkl_checksum              54078