Donor–acceptor architecture dictates emission properties: enhanced solid-state fluorescence in carbazole-based charge transfer cocrystals
Usman, Rabia; Jiang, Zhouyu; Kuznetsov, Aleksey; Henidi, Hanan A.; Altamimi, Abeer A.; Bin-Jumah, May Nasser; Alghamdi, Mutaz; Khan, Arshad; CrystEngComm 27 (2025) 6303–6313; doi:10.1039/D5CE00619H

data_1575432
_publ_section_title
;
 Donor--acceptor architecture dictates emission properties: enhanced
 solid-state fluorescence in carbazole-based charge transfer cocrystals
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              6303
_journal_page_last               6313
_journal_paper_doi               10.1039/D5CE00619H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C27 H15 F4 N3'
_chemical_formula_weight         457.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-11 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.20
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.571(12)
_cell_length_b                   12.724(10)
_cell_length_c                   13.505(11)
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.15
_cell_measurement_theta_min      2.26
_cell_volume                     2186(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8034
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         2.264
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0679P)^2^+0.0741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                997
_reflns_number_total             1918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00619h2.cif
_cod_data_source_block           1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575431--1575432.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1575432
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              84113