A high-contrast polymorphic difluoroboron luminogen with efficient RTP and TADF emissions.
Wang, Xin; Wu, Xiaofu; Wang, Tong; Wu, Yuliang; Shu, Haiyang; Cheng, Zhiqiang; Zhao, Lei; Tian, Hongkun; Tong, Hui; Wang, Lixiang; Chemical communications (Cambridge, England) 59 (2023) 1377–1380; doi:10.1039/d2cc05849a

data_7131164
_publ_section_title
;
 A high-contrast polymorphic difluoroboron luminogen with efficient RTP
 and TADF emissions.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1377
_journal_page_last               1380
_journal_paper_doi               10.1039/d2cc05849a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C27 H22 B F2 N3 S'
_chemical_formula_weight         469.34
_chemical_name_common            DMAC-PSBF2-2
_chemical_name_systematic        Y-Crystal
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-04-17 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7071(6)
_cell_length_b                   17.6856(7)
_cell_length_c                   9.0346(4)
_cell_measurement_reflns_used    4652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      1.50
_cell_volume                     2166.20(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31748
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0509
_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^)+(0.1862P)^2^+1.0215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3917
_reflns_number_total             4652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05849a2.cif
_cod_data_source_block           O1
_cod_depositor_comments
'Adding full bibliography for 7131163--7131165.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131164
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              72880
_shelx_hkl_checksum              47935