Achieving controllable packing mode and broad colour-tunable emission <i>via</i> the end group effect in pyrene-based aggregation-induced emission luminogens.
Zeng, Chongyang; Liang, Shan; Lin, Jieyu; Liu, Wei; Xie, Zhixin; Cai, Wenxuan; Redshaw, Carl; Feng, Xing; Tang, Ben Zhong; Chemical science 16 (2025) 16719–16728; doi:10.1039/d5sc03105b

data_1575947
_publ_section_title
;
 Achieving controllable packing mode and broad colour-tunable emission
 <i>via</i> the end group effect in pyrene-based aggregation-induced
 emission luminogens.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16719
_journal_page_last               16728
_journal_paper_doi               10.1039/d5sc03105b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C26 H17 N'
_chemical_formula_sum            'C26 H17 N'
_chemical_formula_weight         343.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.9507(2)
_cell_length_b                   6.6959(3)
_cell_length_c                   16.8907(6)
_cell_measurement_temperature    220(2)
_cell_volume                     895.78(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8121
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.614
_diffrn_reflns_theta_min         3.375
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             360
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   2.5(10)
_refine_ls_extinction_coef       0.11(2)
_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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0699P)^2^+0.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.616
_reflns_Friedel_fraction_full    0.759
_reflns_Friedel_fraction_max     0.605
_reflns_number_gt                2835
_reflns_number_total             3983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03105b2.cif
_cod_data_source_block           mo_20241022zcy_0m_a
_cod_database_code               1575947
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17), C21(H21), C22(H22), C25(H25), C26(H26)
1.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_shelx_res_checksum              58244
_olex2_submission_special_instructions 'No special instructions were received'