Enhancing thermally activated delayed fluorescence characteristics by intramolecular B–N coordination in a phenylpyridine-containing donor–acceptor π-system
Matsuo, Kyohei; Yasuda, Takuma; Chem. Commun.  (2017) –; doi:10.1039/C7CC04875K

data_7120438
_publ_section_title
;
 Enhancing thermally activated delayed fluorescence characteristics by
 intramolecular B--N coordination in a phenylpyridine-containing
 donor--acceptor \p-system
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04875K
_journal_year                    2017
_chemical_formula_moiety         'C50 H37 B N2, 2(C2 H3 N)'
_chemical_formula_sum            'C54 H43 B N4'
_chemical_formula_weight         758.73
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-06-15 deposited with the CCDC.
2017-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.661(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.898(5)
_cell_length_b                   16.229(9)
_cell_length_c                   14.316(8)
_cell_measurement_reflns_used    6797
_cell_measurement_temperature    123(2)
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_cell_volume                     2057(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SIR2014
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21206
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.902
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.071
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_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction given as Multi-scan
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       Block
_exptl_crystal_F_000             800
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_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 3523 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.6(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
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_refine_ls_number_reflns         9218
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0508P)^2^+0.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                8491
_reflns_number_total             9218
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04875k2.cif
_cod_data_source_block           PPyBP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120438
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2013-4
_shelx_res_checksum              90317