Heavy Atom Effect of Bromine Significantly Enhances Exciton Utilization of Delayed Fluorescence Luminogens.
Gan, Shifeng; Hu, Shimin; Li, Xiang-Long; Zeng, Jiajie; Zhang, Dongdong; Huang, Tianyu; Luo, Wenwen; Zhao, Zujin; Duan, Lian; Su, Shi-Jian; Tang, Ben Zhong; ACS applied materials & interfaces 10 (2018) 17327–17334; doi:10.1021/acsami.8b05389

data_4515365
_publ_section_title
;
 Heavy Atom Effect of Bromine Significantly Enhances Exciton Utilization
 of Delayed Fluorescence Luminogens.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              17327
_journal_page_last               17334
_journal_paper_doi               10.1021/acsami.8b05389
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C32 H16 Br2 N4'
_chemical_formula_sum            'C32 H16 Br2 N4'
_chemical_formula_weight         616.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.8564(19)
_cell_length_b                   12.3699(8)
_cell_length_c                   28.581(3)
_cell_measurement_reflns_used    4024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.70
_cell_volume                     7699.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22908
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.673
_diffrn_reflns_theta_max         24.673
_diffrn_reflns_theta_min         0.780
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       needle
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         12363
_refine_ls_number_restraints     8859
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+4.0622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5899
_reflns_number_total             12363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b05389_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        7699.6(11)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4515365
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              3039
_shelx_hkl_checksum              37230