An ultra-simple construction strategy for uncommon 3,4-diaryl-modified maleimide luminophores and their unique aggregation-induced asymmetric effect (AIAE) on conformation.
Liu, Luyao; Xiao, Chenfa; Li, Yin; Wan, Jiaxing; Tang, Ben Zhong; Wang, Zhiming; Chemical communications (Cambridge, England) 61 (2025) 18380–18383; doi:10.1039/d5cc04662a

data_7135120
_publ_section_title
;
 An ultra-simple construction strategy for uncommon 3,4-diaryl-modified
 maleimide luminophores and their unique aggregation-induced asymmetric
 effect (AIAE) on conformation.
;
_journal_issue                   93
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18380
_journal_page_last               18383
_journal_paper_doi               10.1039/d5cc04662a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C47 H32 N4 O2'
_chemical_formula_sum            'C47 H32 N4 O2'
_chemical_formula_weight         684.76
_chemical_name_systematic        SMAH-CN
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-13
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-08-13 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1390(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.78458(18)
_cell_length_b                   16.90271(16)
_cell_length_c                   14.64273(19)
_cell_measurement_reflns_used    23191
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.3900
_cell_measurement_theta_min      2.5720
_cell_volume                     3477.36(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.121a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -163.00-112.00   0.50    0.05    -- -103.00 -74.00-154.00  102
  2  \w   -166.00 -83.00   0.50    0.05    -- -103.00 -61.00 -60.00  166
  3  \w   -127.00 -82.00   0.50    0.05    -- -103.00 -61.00  30.00   90
  4  \w   -166.00-135.00   0.50    0.05    -- -103.00 -61.00  30.00   62
  5  \w   -155.00-102.00   0.50    0.05    -- -103.00 -77.00  60.00  106
  6  \w    -43.00 -18.00   0.50    0.05    --  -36.77 -57.00  90.00   50
  7  \w   -137.00 -84.00   0.50    0.05    -- -103.00 -30.00 -30.00  106
  8  \w    -72.00 -24.00   0.50    0.05    -- -103.00  77.00  88.00   96
  9  \w    -64.00 -24.00   0.50    0.05    -- -103.00  77.00  60.00   80
 10  \w    -58.00 -32.00   0.50    0.05    -- -103.00  74.00 -26.00   52
 11  \w    -65.00 -39.00   0.50    0.05    -- -103.00  77.00 -90.00   52
 12  \w    -61.00 -31.00   0.50    0.05    -- -103.00  70.00-147.00   60
 13  \w    -61.00  36.00   0.50    0.05    --  -36.77  70.00-147.00  194
 14  \w    -67.00  28.00   0.50    0.05    --  -36.77  74.00 -26.00  190
 15  \w    -69.00  24.00   0.50    0.05    --  -36.77  77.00  88.00  186
 16  \w    -69.00  24.00   0.50    0.05    --  -36.77  77.00  88.00  186
 17  \w    -43.00 -16.00   0.50    0.05    --   36.77 -19.00  90.00   54
 18  \w     34.00  78.00   0.50    0.05    --  109.42 -77.00 150.00   88
 19  \w     35.00  66.00   0.50    0.05    --  109.42 -70.00  80.00   62
 20  \w     43.00  78.00   0.50    0.05    --  109.42 -77.00  30.00   70
 21  \w     38.00  64.00   0.50    0.05    --  109.42 -74.00-154.00   52
 22  \w    108.00 150.00   0.50    0.05    --  109.42  70.00-147.00   84
 23  \w    103.00 174.00   0.50    0.05    --  109.42 112.00 -90.00  142
 24  \w    107.00 165.00   0.50    0.05    --  109.42  77.00  88.00  116
 25  \w   -124.00 -99.00   0.50    0.05    -- -103.00 -74.00-154.00   50
 26  \w     59.00  86.00   0.50    0.05    --  109.42 -95.00 150.00   54
 27  \w    -12.00  22.00   0.50    0.05    --  -36.77  77.00   0.00   68
 28  \w    -41.00 -15.00   0.50    0.05    --  -36.77 -57.00-150.00   52
 29  \w    -54.00 -28.00   0.50    0.05    --  -36.77 -57.00 120.00   52
 30  \w    -16.00  31.00   0.50    0.05    --  -36.77  38.00  90.00   94
 31  \w    -11.00  23.00   0.50    0.05    --  -36.77  38.00 150.00   68
 32  \w     73.00  99.00   0.50    0.05    --   36.77-140.00 -60.00   52
 33  \w     42.00  68.00   0.50    0.05    --   36.77-140.00 -60.00   52
 34  \w     27.00  60.00   0.50    0.05    --   36.77  57.00  60.00   66
 35  \w    -57.00 -28.00   0.50    0.05    -- -103.00 115.00  62.34   58
 36  \w    -98.00 -59.00   0.50    0.05    -- -103.00 117.00 -78.24   78
 37  \w    -47.00 -22.00   0.50    0.05    -- -103.00  98.00-112.98   50
 38  \w   -149.00-102.00   0.50    0.05    -- -103.00 -77.00 -90.00   94
 39  \w    -55.00 -29.00   0.50    0.05    -- -103.00 117.00 -78.24   52
 40  \w    -91.00 -65.00   0.50    0.05    -- -103.00 100.00 145.26   52
 41  \w   -171.00-107.00   0.50    0.05    -- -103.00 -95.00 120.00  128
 42  \w    -92.00 -65.00   0.50    0.05    -- -103.00  97.00  10.23   54
 43  \w   -133.00-102.00   0.50    0.05    -- -103.00 -15.00  90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1070563000
_diffrn_orient_matrix_UB_12      0.0013431000
_diffrn_orient_matrix_UB_13      0.0108782000
_diffrn_orient_matrix_UB_21      -0.0149308000
_diffrn_orient_matrix_UB_22      0.0746289000
_diffrn_orient_matrix_UB_23      -0.0633892000
_diffrn_orient_matrix_UB_31      0.0184449000
_diffrn_orient_matrix_UB_32      0.0523202000
_diffrn_orient_matrix_UB_33      0.0900717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28055
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.523
_diffrn_reflns_theta_min         4.092
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.121a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0402
_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^)+(0.0381P)^2^+2.4364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6419
_reflns_number_total             6580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04662a2.cif
_cod_data_source_block           lly_3_3
_cod_depositor_comments
'Adding full bibliography for 7135119--7135120.cif.'
_cod_database_code               7135120
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.933
_shelx_estimated_absorpt_t_min   0.910
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C18(H18), C17(H17), C2(H2), C3(H3), C4(H4), C5(H5),
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C46(H46), C45(H45),
 C43(H43), C42(H42), C27(H27), C28(H28), C24(H24), C25(H25), C34(H34), C33(H33),
  C32(H32), C31(H31), C30(H30), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_shelx_res_checksum              4808
_shelx_hkl_checksum              55113
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.159
_oxdiff_exptl_absorpt_empirical_full_min 0.495