Anion–π interaction guided switchable TADF and low-temperature phosphorescence in phosphonium salts for multiplexed anti-counterfeiting
Wei, Jun-Hua; Xiao, Yao; Luo, Jian-Bin; He, Zi-Lin; Chen, Jing-Hua; Peng, Qing-Peng; Kuang, Dai-Bin; Chemical Science 16 (2025) 7239–7248; doi:10.1039/D5SC00522A

data_1574171
_publ_section_title
;
 Anion--\p interaction guided switchable TADF and low-temperature
 phosphorescence in phosphonium salts for multiplexed anti-counterfeiting
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7239
_journal_page_last               7248
_journal_paper_doi               10.1039/D5SC00522A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'I, C29 H31 N P'
_chemical_formula_sum            'C29 H31 I N P'
_chemical_formula_weight         551.42
_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     iterative
_audit_creation_date             2024-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.724(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1724(9)
_cell_length_b                   14.0119(9)
_cell_length_c                   17.0939(12)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      3.49
_cell_volume                     2637.5(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      155.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.684
_diffrn_reflns_theta_min         1.849
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7668.
The \l/2 correction factor is Not present.
;
_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    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.436
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+4.0050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3869
_reflns_number_total             4976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00522a2.cif
_cod_data_source_block           aa
_cod_depositor_comments
'Adding full bibliography for 1574171--1574173.cif.'
_cod_database_code               1574171
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00C,H00E), C00M(H00F,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C003(H003), C006(H006), C008(H008), C009(H009), C00A(H00A), C00B(H00B),
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L),
 C00N(H00N), C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
2.c Idealised Me refined as rotating group:
 C00Q(H00M,H00O,H00Q), C00V(H00V,H00W,H00X), C00W(H00Y,H,HA)
;
_shelx_res_checksum              70440
_olex2_submission_special_instructions 'No special instructions were received'