Highly efficient room-temperature phosphorescent materials with a heavy-atom effect of bromine
Xia, Youfu; Du, Yanqing; Xiang, Qian; Humphrey, Mark G.; New Journal of Chemistry 45 (2021) 4930–4933; doi:10.1039/D0NJ05713D

data_7060431
_publ_section_title
;
 Highly efficient room-temperature phosphorescent materials with a
 heavy-atom effect of bromine
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4930
_journal_page_last               4933
_journal_paper_doi               10.1039/D0NJ05713D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C45 H32 Br N3'
_chemical_formula_weight         694.64
_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-2016/6
_audit_update_record
;
2020-08-13 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                68.612(2)
_cell_angle_beta                 80.333(3)
_cell_angle_gamma                86.144(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6776(4)
_cell_length_b                   13.1444(5)
_cell_length_c                   15.7153(6)
_cell_measurement_reflns_used    5244
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9129
_cell_measurement_theta_min      2.8964
_cell_volume                     1645.33(12)
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.155
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.7454
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
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_exptl_transmission_factor_min   0.6598
_refine_diff_density_max         0.918
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_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0229P)^2^+1.0899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4826
_reflns_number_total             6517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05713d2.cif
_cod_data_source_block           S_a
_cod_depositor_comments
'Adding full bibliography for 7060430--7060431.cif.'
_cod_database_code               7060431
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.870
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_shelx_res_checksum              593