Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen Bonding Channels.
Wang, Liangying; Cai, Xinyi; Li, BinBin; Li, Mengke; Wang, Zhiheng; Gan, Lin; Qiao, Zhenyang; Xie, Wentao; Liang, Qiumin; Zheng, Nan; Liu, Kunkun; Su, Shi-Jian; ACS applied materials & interfaces  (2019) –; doi:10.1021/acsami.9b16073

data_4517160
_publ_section_title
;
 Achieving Enhanced Thermally Activated Delayed Fluorescence Rates and
 Shortened Exciton Lifetimes by Constructing Intramolecular Hydrogen
 Bonding Channels.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b16073
_journal_year                    2019
_chemical_formula_moiety         'C37 H24 N2 O S'
_chemical_formula_sum            'C37 H24 N2 O S'
_chemical_formula_weight         609.59
_chemical_name_systematic        BPy3-TXDMAc
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.021(3)
_cell_angle_beta                 101.695(3)
_cell_angle_gamma                93.376(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5419(3)
_cell_length_b                   13.4237(4)
_cell_length_c                   15.1880(6)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      72.8310
_cell_measurement_theta_min      3.8360
_cell_volume                     1607.82(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -88.00 -55.00   0.50    0.50    --    0.00 -72.00-120.00   66
  2  \w    -14.00  62.00   0.50    0.50    --    0.00  72.00 -30.00  152
  3  \w     59.00  94.00   0.50    1.80    --    5.00  72.00 120.00   70
  4  \w     -8.00  50.00   0.50    1.80    --    5.00  72.00 120.00  116
  5  \w    -17.00  17.00   0.50    1.80    --    5.00 -72.00 -90.00   68
  6  \w    -83.00 -31.00   0.50    1.80    --    5.00 -72.00 -90.00  104
  7  \w    -96.00 -69.00   0.50    1.80    --  -98.80  72.00 -90.00   54
  8  \w   -112.00 -69.00   0.50    1.80    --  -98.80  72.00  90.00   86
  9  \w    -72.00  -9.00   0.50    1.80    --  -98.80  72.00  60.00  126
 10  \w   -113.00 -10.00   0.50    1.80    --  -98.80  19.00  60.00  206
 11  \w    -68.00 -29.00   0.50    1.80    --  -98.80  72.00  90.00   78
 12  \w   -102.00 -59.00   0.50    1.80    --  -98.80  72.00 150.00   86
 13  \w   -187.00 -86.00   0.50    1.80    --  -98.80 -19.00  60.00  202
 14  \w   -101.00 -43.00   0.50    1.80    --  -98.80  72.00 -30.00  116
 15  \w    -59.00 -32.00   0.50    1.80    --  -98.80  72.00-180.00   54
 16  \w   -108.00 -42.00   0.50    1.80    --  -98.80  38.00  60.00  132
 17  \w   -112.00 -11.00   0.50    1.80    --  -98.80  38.00-120.00  202
 18  \w   -101.00 -76.00   0.50    1.80    --  -98.80  72.00-180.00   50
 19  \w   -109.00 -15.00   0.50    1.80    --  -98.80  72.00-120.00  188
 20  \w    -98.00 -22.00   0.50    1.80    --  -98.80  72.00 120.00  152
 21  \w    -94.00 -64.00   0.50    1.80    --  -98.80  72.00 -60.00   60
 22  \w    -89.00 -51.00   0.50    1.80    --  -98.80  72.00   0.00   76
 23  \w    -52.00 -17.00   0.50    1.80    --  -98.80  72.00 -90.00   70
 24  \w   -188.00-102.00   0.50    1.80    --  -98.80 -38.00 120.00  172
 25  \w   -105.00 -80.00   0.50    1.80    --  -98.80  72.00  60.00   50
 26  \w    -98.00 -71.00   0.50    1.80    --  -98.80  72.00-150.00   54
 27  \w   -109.00  -9.00   0.50    1.80    --  -98.80  57.00-120.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0135381000
_diffrn_orient_matrix_UB_12      -0.1213348000
_diffrn_orient_matrix_UB_13      -0.0403615000
_diffrn_orient_matrix_UB_21      -0.0333454000
_diffrn_orient_matrix_UB_22      0.0053491000
_diffrn_orient_matrix_UB_23      -0.1018856000
_diffrn_orient_matrix_UB_31      0.1822482000
_diffrn_orient_matrix_UB_32      0.0081673000
_diffrn_orient_matrix_UB_33      0.0043771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14859
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.146
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       needle
_exptl_crystal_F_000             653
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0902P)^2^+0.8917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4486
_reflns_number_total             5649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b16073_si_005.cif
_cod_data_source_block           1_1
_cod_depositor_comments
;

2020-08-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '0.29(C37 H24 N2 O S)'
_cod_original_formula_sum        'C11 H10 N O S0.14'
_cod_original_formula_units_Z    7
_cod_original_formula_weight     176.78
_cod_database_code               4517160
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 98.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00F(0.041) H00G(0.039) H00H(0.042) H00J(0.041) H00K(0.038)
 H00N(0.044) H00O(0.043) H00Q(0.043) H00R(0.042) H00S(0.04) H00T(0.047)
 H00U(0.051) H00V(0.048) H00W(0.053) H00X(0.051) H00Z(0.05) H011(0.056)
 H012(0.055) H013(0.058) H014(0.056) H015(0.061) H016(0.086) H018(0.092)
 H019(0.107)
 Fixed X: H00F(0.415167) H00G(0.902931) H00H(0.579751) H00J(0.848051)
 H00K(1.22426) H00N(0.413496) H00O(1.118447) H00Q(0.403752) H00R(0.765253)
 H00S(1.306149) H00T(0.518994) H00U(0.520441) H00V(0.067539) H00W(0.315634)
 H00X(0.960406) H00Z(0.49047) H011(0.066957) H012(1.154107) H013(1.084739)
 H014(0.294619) H015(0.940704) H016(1.237733) H018(1.050102) H019(1.204445)
 Fixed Y: H00F(0.249029) H00G(0.580281) H00H(0.410523) H00J(0.344479)
 H00K(0.643299) H00N(0.549963) H00O(0.331991) H00Q(0.2529) H00R(0.860376)
 H00S(0.481906) H00T(0.091749) H00U(-0.041723) H00V(-0.026671) H00W(0.710319)
 H00X(0.605544) H00Z(0.866583) H011(-0.155844) H012(0.90233) H013(0.767846)
 H014(-0.166606) H015(0.691645) H016(1.011228) H018(0.803619) H019(0.961976)
 Fixed Z: H00F(0.708749) H00G(0.582595) H00H(0.513173) H00J(0.700078)
 H00K(0.815264) H00N(0.662891) H00O(0.751414) H00Q(0.445421) H00R(0.783094)
 H00S(0.810948) H00T(0.436905) H00U(0.298636) H00V(0.42359) H00W(0.6876)
 H00X(0.449223) H00Z(0.750916) H011(0.282934) H012(0.602594) H013(0.458794)
 H014(0.220182) H015(0.929331) H016(0.977855) H018(1.081114) H019(1.105044)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.777