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_7249705
_publ_section_title
;
 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
'3(C54 H52 N4), 5(C10 H6 O6 S2), C10 H12 O6 S2 [+ solvent]'
_chemical_formula_sum            'C222 H198 N12 O36 S12'
_chemical_formula_weight         3994.63
_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                82.317(3)
_cell_angle_beta                 78.760(2)
_cell_angle_gamma                86.655(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6165(5)
_cell_length_b                   19.6272(8)
_cell_length_c                   21.9270(10)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.07
_cell_measurement_theta_min      2.27
_cell_volume                     5274.8(4)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0703
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74585
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        63.981
_diffrn_reflns_theta_max         63.981
_diffrn_reflns_theta_min         2.070
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5630
_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    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             2094
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00009(7)
_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)'
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         17345
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1727
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+50.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4183
_refine_ls_wR_factor_ref         0.4484
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10748
_reflns_number_total             17345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01094a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7249703--7249706.cif.'
_cod_database_code               7249705
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.817
_shelx_res_checksum              36407
_shelx_fab_checksum              83397