Design, synthesis and structural investigation of a novel class of aggregation-induced emission (AIE) molecular scaffolds.
Ma, Qiyuan; Qin, Hao; He, Xulong; Zheng, Zexi; Ding, Yawen; Yuan, Yu; Zhang, Shuwei; Jia, Xiaodong; Chemical communications (Cambridge, England) 61 (2025) 19281–19284; doi:10.1039/d5cc04833h

data_7135149
_publ_section_title
;
 Design, synthesis and structural investigation of a novel class of
 aggregation-induced emission (AIE) molecular scaffolds.
;
_journal_issue                   97
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              19281
_journal_page_last               19284
_journal_paper_doi               10.1039/d5cc04833h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C32 H26 N2 O'
_chemical_formula_sum            'C32 H26 N2 O'
_chemical_formula_weight         454.55
_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             2025-09-30
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.01.10 svn.r16582094 for OlexSys, GUI svn.r7115)
;
_audit_update_record
;
2025-10-03 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.490(2)
_cell_angle_beta                 97.145(2)
_cell_angle_gamma                103.344(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8121(2)
_cell_length_b                   10.1918(2)
_cell_length_c                   13.9891(4)
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    299.13(10)
_cell_measurement_theta_max      75.4870
_cell_measurement_theta_min      3.2500
_cell_volume                     1188.33(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.120a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.13(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -33.00  14.00   0.50    0.05    --   44.63 -19.00-180.00   94
  2  \w    -22.00  20.00   0.50    0.05    --   44.63 -19.00-150.00   84
  3  \w    -24.00   1.00   0.50    0.05    --   44.63 -19.00 -90.00   50
  4  \w    -32.00  23.00   0.50    0.05    --   44.63 -19.00 -60.00  110
  5  \w    -28.00  39.00   0.50    0.05    --   44.63 -37.00  90.00  134
  6  \w     46.00 112.00   0.50    0.05    --  108.93-125.00 150.00  132
  7  \w     70.00 102.00   0.50    0.05    --  108.93 -97.00 -71.00   64
  8  \w     60.00 109.00   0.50    0.05    --  108.93-125.00-150.00   98
  9  \w     47.00  74.00   0.50    0.05    --   44.63 -97.00 -71.00   54
 10  \w    -19.00   7.00   0.50    0.05    --   44.63 -97.00 -71.00   52
 11  \w     50.00 104.00   0.50    0.05    --  108.93 -94.00-180.00  108
 12  \w     71.00 102.00   0.50    0.05    --  108.93 -94.00-150.00   62
 13  \w     36.00  63.00   0.50    0.05    --  108.93 -94.00-150.00   54
 14  \w     35.00  64.00   0.50    0.05    --  108.93 -61.00-150.00   58
 15  \w     47.00  86.00   0.50    0.05    --  108.93 -77.00 -60.00   78
 16  \w     37.00  64.00   0.50    0.05    --  108.93 -61.00 120.00   54
 17  \w     41.00  66.00   0.50    0.05    --  108.93 -61.00  60.00   50
 18  \w     88.00 173.00   0.50    0.05    --  108.93  15.00-150.00  170
 19  \w     85.00 175.00   0.50    0.05    --  108.93  97.00  37.00  180
 20  \w     89.00 117.00   0.50    0.05    --   44.63 179.00 -30.00   56
 21  \w     42.00  75.00   0.50    0.05    --   44.63 179.00 -30.00   66
 22  \w     42.00 118.00   0.50    0.05    --   44.63 179.00  60.00  152
 23  \w   -121.00 -55.00   0.50    0.05    -- -100.00 138.00-123.94  132
 24  \w    -72.00 -30.00   0.50    0.05    -- -100.00 125.00   0.00   84
 25  \w   -112.00 -43.00   0.50    0.05    -- -100.00 125.00  30.00  138
 26  \w   -112.00 -86.00   0.50    0.05    -- -100.00 125.00  60.00   52
 27  \w   -102.00 -60.00   0.50    0.05    -- -100.00  97.00  37.00   84
 28  \w    -38.00  13.00   0.50    0.05    --  -44.63  97.00  37.00  102
 29  \w    -53.00 -26.00   0.50    0.05    -- -100.00  45.00 -60.00   54
 30  \w    -54.00 -25.00   0.50    0.05    -- -100.00  45.00-120.00   58
 31  \w    -51.00 -26.00   0.50    0.05    -- -100.00  45.00-180.00   50
 32  \w    -54.00 -27.00   0.50    0.05    -- -100.00  45.00  60.00   54
 33  \w   -173.00 -76.00   0.50    0.05    -- -100.00 -15.00 -60.00  194
 34  \w   -172.00 -97.00   0.50    0.05    -- -100.00 -77.00   0.00  150
 35  \w   -151.00 -98.00   0.50    0.05    -- -100.00 -77.00 -30.00  106
 36  \w   -166.00-123.00   0.50    0.05    -- -100.00 -61.00-120.00   86
 37  \w   -106.00 -80.00   0.50    0.05    -- -100.00 -61.00-120.00   52
 38  \w   -147.00-108.00   0.50    0.05    -- -100.00 -97.00 -71.00   78
 39  \w   -174.00-137.00   0.50    0.05    -- -100.00 -94.00-120.00   74
 40  \w   -121.00 -96.00   0.50    0.05    -- -100.00 -94.00-120.00   50
;
_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      0.0391085000
_diffrn_orient_matrix_UB_12      0.0176693000
_diffrn_orient_matrix_UB_13      -0.1021841000
_diffrn_orient_matrix_UB_21      0.0256196000
_diffrn_orient_matrix_UB_22      0.1568286000
_diffrn_orient_matrix_UB_23      0.0307426000
_diffrn_orient_matrix_UB_31      0.1762071000
_diffrn_orient_matrix_UB_32      0.0154042000
_diffrn_orient_matrix_UB_33      0.0380479000
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.250
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.120a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.0114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0506P)^2^+0.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3623
_reflns_number_total             4178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04833h2.cif
_cod_data_source_block           huangxietian1-lq_1008_auto
_cod_depositor_comments
'Adding full bibliography for 7135149--7135150.cif.'
_cod_database_code               7135149
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00E(H00E,H00F), C00I(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00C), C00C(H00D), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
;
_shelx_res_checksum              60355
_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 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.552