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_4514595
_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            'C63 H62 B N3'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                69.176(10)
_cell_angle_beta                 89.731(10)
_cell_angle_gamma                63.458(10)
_cell_formula_units_Z            2
_cell_length_a                   13.080(7)
_cell_length_b                   13.557(7)
_cell_length_c                   17.885(9)
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.5040
_cell_measurement_theta_min      2.4793
_cell_volume                     2606(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_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  0.1033
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.239
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.7467
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
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_refine_diff_density_max         0.636
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_refine_ls_number_reflns         10880
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_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5463
_reflns_number_total             10880
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b21568_si_004.cif
_cod_data_source_block           mo_170654lt_0m_a_sq
_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               4514595
_shelxl_version_number           2014/6
_shelx_res_checksum              23833
_shelx_hkl_checksum              2357
_shelx_fab_checksum              4212