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_1575948
_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         '2(C26 H14 F3 N)'
_chemical_formula_sum            'C52 H28 F6 N2'
_chemical_formula_weight         794.76
_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     dual
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.102(2)
_cell_length_b                   34.566(12)
_cell_length_c                   13.851(5)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    300.01
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.79
_cell_volume                     3813(2)
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1572
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28890
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.316
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
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_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
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_refine_diff_density_max         0.394
_refine_diff_density_min         -0.323
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_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)'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3920
_reflns_number_total             6698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03105b2.cif
_cod_data_source_block           mo_pycf3_0m_a
_cod_database_code               1575948
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C44(H44),
 C48(H48), C49(H49), C51(H51), C52(H52)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              13720
_shelx_fab_checksum              50528
_olex2_submission_special_instructions 'No special instructions were received'