Steric Switching for Thermally Activated Delayed Fluorescence by Controlling the Dihedral Angles between Donor and Acceptor in Organoboron Emitters.
Wu, Tien-Lin; Lo, Shih-Han; Chang, Yu-Che; Huang, Min-Jie; Cheng, Chien-Hong; ACS applied materials & interfaces 11 (2019) 10768–10776; doi:10.1021/acsami.8b21568

data_4514593
_publ_section_title
;
 Steric Switching for Thermally Activated Delayed Fluorescence by
 Controlling the Dihedral Angles between Donor and Acceptor in Organoboron
 Emitters.
;
_journal_issue                   11
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              10768
_journal_page_last               10776
_journal_paper_doi               10.1021/acsami.8b21568
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C65 H66 B N3'
_chemical_formula_weight         900.01
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 113.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3320(11)
_cell_length_b                   20.5380(15)
_cell_length_c                   16.6758(12)
_cell_measurement_reflns_used    5149
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3368
_cell_measurement_theta_min      2.4033
_cell_volume                     5139.1(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_number            38371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.9030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
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_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+1.2466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7131
_reflns_number_total             10541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b21568_si_003.cif
_cod_data_source_block           170623lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514593
_shelxl_version_number           2014/6
_shelx_res_checksum              3261
_shelx_hkl_checksum              90771