Tetraphenylethylene-based blue light-emitting organic salt crystals
Hu, Huifen; Yan, Yukun; Yang, Chengling; Wang, Wei; CrystEngComm 27 (2025) 625–633; doi:10.1039/D4CE01094A

data_7249704
_publ_section_title
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 Tetraphenylethylene-based blue light-emitting organic salt crystals
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              625
_journal_page_last               633
_journal_paper_doi               10.1039/D4CE01094A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C54 H52 N4, C25 H16 O12 S4 [+ solvent]'
_chemical_formula_sum            'C79 H68 N4 O12 S4'
_chemical_formula_weight         1393.61
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-28 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.206(2)
_cell_angle_beta                 98.769(2)
_cell_angle_gamma                97.896(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5199(5)
_cell_length_b                   18.0137(6)
_cell_length_c                   20.5510(7)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      3.49
_cell_volume                     5063.5(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            164880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.600
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_platon_squeeze_details          TITL
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         18588
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1891P)^2^+3.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13225
_reflns_number_total             18588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01094a2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7249703--7249706.cif.'
_cod_database_code               7249704
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.866
_shelx_res_checksum              75176