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_4517161
_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_absolute_configuration ad
_chemical_formula_moiety         'C38 H25 N O S'
_chemical_formula_sum            'C38 H25 N O S'
_chemical_formula_weight         543.65
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-12 deposited with the CCDC.	2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.16680(10)
_cell_length_b                   31.2974(2)
_cell_length_c                   10.78100(10)
_cell_measurement_reflns_used    43278
_cell_measurement_temperature    103(3)
_cell_measurement_theta_max      73.6060
_cell_measurement_theta_min      2.8100
_cell_volume                     2673.32(5)
_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      103(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -45.00 -19.00   0.50    0.50    --    0.00 -38.00-150.00   52
  2  \w    -14.00  53.00   0.50    0.50    --    0.00  57.00 150.00  134
  3  \w    -83.00  18.00   0.50    0.56    --    5.00 -38.00 120.00  202
  4  \w    -59.00 -11.00   0.50    0.56    --  -98.80  72.00 -60.00   96
  5  \w   -187.00-161.00   0.50    0.56    --  -98.80 -72.00-150.00   52
  6  \w   -188.00 -85.00   0.50    0.56    --  -98.80 -38.00-120.00  206
  7  \w   -151.00 -90.00   0.50    0.56    --  -98.80 -57.00-150.00  122
  8  \w    -53.00  -9.00   0.50    0.56    --  -98.80  57.00 -60.00   88
  9  \w   -109.00 -18.00   0.50    0.56    --  -98.80  72.00   0.00  182
 10  \w   -111.00 -67.00   0.50    0.56    --  -98.80  57.00 -60.00   88
 11  \w   -182.00-157.00   0.50    0.56    --  -98.80 -57.00-150.00   50
 12  \w   -112.00 -87.00   0.50    0.56    --  -98.80 -72.00-150.00   50
 13  \w   -107.00 -81.00   0.50    0.56    --  -98.80  72.00 -30.00   52
 14  \w   -103.00 -62.00   0.50    0.56    --  -98.80  72.00 -60.00   82
 15  \w   -184.00 -90.00   0.50    0.56    --  -98.80 -38.00 -90.00  188
 16  \w      4.00  69.00   0.50    0.56    --    5.00  72.00-120.00  130
 17  \w    -67.00 -42.00   0.50    0.56    --    5.00 -38.00   0.00   50
 18  \w    -11.00  18.00   0.50    0.56    --    5.00 -38.00 150.00   58
 19  \w     -9.00  21.00   0.50    0.56    --    5.00  57.00  60.00   60
 20  \w     48.00  84.00   0.50    0.56    --    5.00  72.00 -90.00   72
 21  \w     -9.00  16.00   0.50    0.56    --    5.00 -38.00   0.00   50
 22  \w     -8.00  27.00   0.50    0.56    --    5.00  19.00-120.00   70
 23  \w     35.00  67.00   0.50    0.56    --    5.00  19.00-120.00   64
 24  \w    -16.00  18.00   0.50    0.56    --    5.00 -38.00  60.00   68
 25  \w     -9.00  18.00   0.50    0.56    --    5.00 -38.00-180.00   54
 26  \w      3.00  70.00   0.50    0.56    --    5.00  72.00  60.00  134
 27  \w     30.00  67.00   0.50    0.56    --    5.00  19.00  60.00   74
 28  \w     -8.00  77.00   0.50    0.56    --    5.00  56.00-131.78  170
 29  \w    -18.00  18.00   0.50    0.56    --    5.00 -38.00-120.00   72
 30  \w    -80.00 -55.00   0.50    0.56    --    5.00 -38.00-120.00   50
 31  \w     38.00  64.00   0.50    0.56    --    5.00  72.00  90.00   52
 32  \w    -13.00  18.00   0.50    0.56    --    5.00 -38.00 -90.00   62
 33  \w     20.00  53.00   0.50    0.56    --    5.00  72.00 120.00   66
 34  \w     30.00  71.00   0.50    0.56    --    5.00  57.00  60.00   82
 35  \w    -84.00 -53.00   0.50    0.56    --    5.00 -38.00-180.00   62
 36  \w    -65.00 -39.00   0.50    0.56    --    5.00 -38.00 -30.00   52
 37  \w    -19.00  18.00   0.50    0.56    --    5.00 -38.00 -30.00   74
 38  \w     31.00  65.00   0.50    0.56    --    5.00  57.00  30.00   68
 39  \w    -83.00 -53.00   0.50    0.56    --    5.00 -38.00 -90.00   60
 40  \w   -135.00 -86.00   0.50    0.56    --  -98.80 -40.00 131.23   98
 41  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -61.00 129.96   52
 42  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -58.00  98.09   50
 43  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -47.00-162.75   52
 44  \w   -175.00-149.00   0.50    0.56    --  -98.80 -62.00 -44.83   52
 45  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -62.00 -44.83   50
 46  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -44.00 -78.28   52
 47  \w   -164.00-133.00   0.50    0.56    --  -98.80 -58.00  98.09   62
 48  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -60.00-106.80   52
 49  \w   -134.00 -85.00   0.50    0.56    --  -98.80 -47.00 170.58   98
 50  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -60.00  26.84   52
 51  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -57.00 134.49   50
 52  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -46.00 143.06   50
 53  \w   -111.00 -86.00   0.50    0.56    --  -98.80 -43.00 101.60   50
 54  \w   -147.00-118.00   0.50    0.56    --  -98.80 -32.00   1.72   58
 55  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -59.00 119.86   50
 56  \w   -111.00 -85.00   0.50    0.56    --  -98.80  72.00  60.00   52
 57  \w   -123.00 -85.00   0.50    0.56    --  -98.80 -51.00   3.56   76
 58  \w   -178.00-152.00   0.50    0.56    --  -98.80 -59.00 119.86   52
 59  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -45.00 145.72   50
 60  \w    -63.00 -30.00   0.50    0.56    --  -98.80  72.00  60.00   66
 61  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -46.00-135.18   52
 62  \w   -112.00 -86.00   0.50    0.56    --  -98.80 -49.00-147.23   52
 63  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -54.00  30.49   50
 64  \w   -112.00 -86.00   0.50    0.56    --  -98.80 -57.00 -60.00   52
 65  \w   -121.00 -85.00   0.50    0.56    --  -98.80 -38.00  30.00   72
 66  \w   -112.00 -87.00   0.50    0.56    --  -98.80 -53.00 139.86   50
 67  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -58.00 -32.96   52
 68  \w   -111.00 -86.00   0.50    0.56    --  -98.80 -56.00 175.01   50
 69  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -63.00 -46.00   52
 70  \w   -178.00 -88.00   0.50    0.56    --  -98.80 -62.00   1.77  180
 71  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -57.00-180.00   52
 72  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -46.00   3.44   50
 73  \w   -117.00 -85.00   0.50    0.56    --  -98.80 -45.00 -58.80   64
 74  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -55.00-156.15   52
 75  \w   -118.00 -85.00   0.50    0.56    --  -98.80 -38.00 -30.00   66
 76  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -58.00 -78.65   52
 77  \w   -113.00 -80.00   0.50    0.56    --  -98.80  72.00 -90.00   66
 78  \w    -96.00 -48.00   0.50    0.56    --  -98.80  72.00  30.00   96
 79  \w   -113.00  -9.00   0.50    0.56    --  -98.80  72.00-150.00  208
 80  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -58.00 -90.88   52
 81  \w   -167.00-141.00   0.50    0.56    --  -98.80 -45.00 145.72   52
 82  \w   -159.00-134.00   0.50    0.56    --  -98.80 -43.00 101.60   50
 83  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -45.00  28.52   50
 84  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -58.00 -18.65   50
 85  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -58.00   5.77   50
 86  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -59.00  49.38   50
 87  \w   -103.00 -13.00   0.50    0.56    --  -98.80  72.00  90.00  180
 88  \w   -187.00-117.00   0.50    0.56    --  -98.80 -58.00 -18.65  140
 89  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -45.00-105.35   52
 90  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -49.00  15.19   50
 91  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -59.00 133.38   50
 92  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -57.00 -30.00   50
 93  \w   -185.00-156.00   0.50    0.56    --  -98.80 -31.00  44.44   58
 94  \w   -147.00 -89.00   0.50    0.56    --  -98.80 -31.00  44.44  116
 95  \w   -111.00 -86.00   0.50    0.56    --  -98.80 -60.00 119.13   50
 96  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -66.00 168.71   50
 97  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -36.00-171.72   50
 98  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -57.00  60.00   50
 99  \w   -145.00-120.00   0.50    0.56    --  -98.80 -66.00 168.71   50
100  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -57.00 150.00   50
101  \w   -111.00 -86.00   0.50    0.56    --  -98.80 -34.00 -59.15   50
102  \w   -114.00 -86.00   0.50    0.56    --  -98.80 -35.00  64.67   56
103  \w   -111.00 -85.00   0.50    0.56    --  -98.80 -39.00 168.75   52
104  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -46.00-118.38   50
105  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -49.00  71.55   50
106  \w   -111.00 -86.00   0.50    0.56    --  -98.80 -53.00-111.13   50
107  \w   -110.00 -85.00   0.50    0.56    --  -98.80 -64.00  88.14   50
;
_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      0.1392359000
_diffrn_orient_matrix_UB_12      -0.0045126000
_diffrn_orient_matrix_UB_13      -0.0733123000
_diffrn_orient_matrix_UB_21      0.0228147000
_diffrn_orient_matrix_UB_22      -0.0473308000
_diffrn_orient_matrix_UB_23      0.0397192000
_diffrn_orient_matrix_UB_31      -0.1337561000
_diffrn_orient_matrix_UB_32      -0.0127441000
_diffrn_orient_matrix_UB_33      -0.1214388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            63625
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.058
_diffrn_reflns_theta_max         67.057
_diffrn_reflns_theta_min         2.824
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81598
_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    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.414(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0547P)^2^+0.6476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                9239
_reflns_number_total             9365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b16073_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '2(C38 H25 N O S)'
_cod_original_formula_sum        'C76 H50 N2 O2 S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1087.30
_cod_database_code               4517161
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.937
_shelx_estimated_absorpt_t_min   0.879
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.586(13)
 0.414(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C014(H014), C016(H016), C019(H019), C01B(H01B), C01E(H01E), C01F(H01F),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C023(H023), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
 C029(H029), C02A(H02A)
;
_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 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.752