Blue TADF Emitters Based on <i>B</i>-Heterotriangulene Acceptors for Highly Efficient OLEDs with Reduced Efficiency Roll-Off.
Lee, Young Hoon; Lee, Woochan; Lee, Taehwan; Lee, Donggyun; Jung, Jaehoon; Yoo, Seunghyup; Lee, Min Hyung; ACS applied materials & interfaces 13 (2021) 45778–45788; doi:10.1021/acsami.1c10653

data_4519044
_publ_section_title
;
 Blue TADF Emitters Based on <i>B</i>-Heterotriangulene Acceptors for
 Highly Efficient OLEDs with Reduced Efficiency Roll-Off.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              45778
_journal_page_last               45788
_journal_paper_doi               10.1021/acsami.1c10653
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_sum            'C35.5 H31 B Cl N O'
_chemical_formula_weight         533.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6792(15)
_cell_length_b                   22.111(4)
_cell_length_c                   17.750(4)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.47
_cell_volume                     3013.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81370
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_min         1.147
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXL-2014 (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       Block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 4747 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13880
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0624
_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^)+(0.1108P)^2^+0.6348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11902
_reflns_number_total             13880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c10653_si_004.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'SYN' was changed
to 'syn' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3013.9(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C35.50 H31 B Cl N O'
_cod_database_code               4519044
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              7945
_shelx_hkl_checksum              41609