Aromatic heterocyclic π-bridge engineering for broad-color tunable and stimuli-responsive pyrene-based AIEgens
Liang, Shan; Li, Jialin; Lin, Jieyu; Liu, Wei; Na, Zhenkai; Chen, Junru; Zeng, Chongyang; Feng, Xing; New Journal of Chemistry 49 (2025) 16764–16772; doi:10.1039/D5NJ02802G

data_7063966
_publ_section_title
;
 Aromatic heterocyclic \p-bridge engineering for broad-color tunable and
 stimuli-responsive pyrene-based AIEgens
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16764
_journal_page_last               16772
_journal_paper_doi               10.1039/D5NJ02802G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C34 H18 F3 N S2'
_chemical_formula_sum            'C34 H18 F3 N S2'
_chemical_formula_weight         561.61
_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             2025-07-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-07-10 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                75.6420(10)
_cell_angle_beta                 82.6960(10)
_cell_angle_gamma                84.6740(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4775(2)
_cell_length_b                   11.0809(3)
_cell_length_c                   18.6254(6)
_cell_measurement_reflns_used    8827
_cell_measurement_temperature    199.99
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.44
_cell_volume                     1281.98(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      199.99
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25064
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.629
_diffrn_reflns_theta_min         2.271
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0100P)^2^+3.1406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4708
_reflns_number_total             7129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02802g2.cif
_cod_data_source_block           mo_20250110ls_0m_a
_cod_depositor_comments          'Adding full bibliography for 7063966.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7063966
_shelx_shelxl_version_number     2018/3
_diffrn_oxdiff_ac3_digest_hkl    414dd1b4ddf5841f85cd95865c95a64ec32e87
_olex2_refinement_description
;
1. Restrained distances
 F2-C33 \\sim F2A-C33
 with sigma of 0.02
 F2-F1 \\sim F1-F3
 with sigma of 0.02
 F3-C33 \\sim F3A-C33
 with sigma of 0.02
 F1A-F3A \\sim F3A-F2A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim C33 \\sim F1A \\sim F2A \\sim F3A \\sim C30: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C33) \\sim
Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F2, F1, F3, C33, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F2A, F1A, F3A, C33, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C31(H31),
  C32(H32)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              18354
_shelx_fab_checksum              55467
_olex2_submission_special_instructions 'No special instructions were received'