Thermally activated delayed fluorescence in a mechanically soft charge-transfer complex: role of the locally excited state.
Kalita, Kalyan Jyoti; Mondal, Saikat; Reddy, C. Malla; Vijayaraghavan, Ratheesh K.; Chemical science 14 (2023) 13870–13878; doi:10.1039/d3sc03267a

data_1570294
_publ_section_title
;
 Thermally activated delayed fluorescence in a mechanically soft
 charge-transfer complex: role of the locally excited state.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13870
_journal_page_last               13878
_journal_paper_doi               10.1039/d3sc03267a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C4 F2 N), C16 H10'
_chemical_formula_sum            'C24 H10 F4 N2'
_chemical_formula_weight         402.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0212(3)
_cell_length_b                   8.3368(2)
_cell_length_c                   15.4457(4)
_cell_measurement_reflns_used    9199
_cell_measurement_temperature    99.97(12)
_cell_measurement_theta_max      68.0220
_cell_measurement_theta_min      3.2020
_cell_volume                     1774.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_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    -24.00  35.00   0.50    0.23    --  -40.58  12.00-150.00  118
  2  \w    -64.00  27.00   0.50    0.23    --  -40.58  64.00-120.00  182
  3  \w    -24.00  35.00   0.50    0.23    --  -40.58  12.00 -60.00  118
  4  \w    -47.00 -15.00   0.50    0.91    --  -82.50  42.00  90.00   64
  5  \w    -25.00  43.00   0.50    0.23    --   40.58 -38.00-120.00  136
  6  \w    -35.00  24.00   0.50    0.23    --   40.58 -12.00-180.00  118
  7  \w    -25.00  43.00   0.50    0.23    --   40.58 -38.00   0.00  136
  8  \w    -29.00  31.00   0.50    0.23    --   40.58 -25.00  60.00  120
  9  \w     83.00 164.00   0.50    0.91    --   96.35  33.00 120.00  162
 10  \w     81.00 165.00   0.50    0.91    --   96.35 145.00  60.00  168
 11  \w     99.00 160.00   0.50    0.91    --   96.35 117.00 -60.00  122
 12  \w    104.00 166.00   0.50    0.91    --   96.35 105.00 -76.00  124
 13  \w    105.00 170.00   0.50    0.91    --   96.35  96.00-150.00  130
 14  \w     14.00 109.00   0.50    0.23    --   40.58  77.00 -30.00  190
 15  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00  60.00   54
 16  \w     29.00  83.00   0.50    0.91    --   96.35 -68.00   0.00  108
 17  \w     28.00  68.00   0.50    0.91    --   96.35 -59.00-150.00   80
 18  \w     28.00 105.00   0.50    0.91    --   96.35 -77.00-180.00  154
 19  \w     29.00  83.00   0.50    0.91    --   96.35 -68.00-180.00  108
 20  \w     28.00  68.00   0.50    0.91    --   96.35 -59.00-180.00   80
 21  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00-180.00   54
 22  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00-150.00   54
 23  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00-120.00   54
 24  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00   0.00   54
 25  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00  30.00   54
 26  \w     30.00  57.00   0.50    0.91    --   96.35 -50.00  90.00   54
 27  \w     44.00 127.00   0.50    0.91    --   96.35-145.00  60.00  166
 28  \w     18.00  78.00   0.50    0.23    --   40.58-105.00-176.00  120
 29  \w     27.00 108.00   0.50    0.91    --   96.35-105.00-176.00  162
 30  \w     44.00 127.00   0.50    0.91    --   96.35-145.00  30.00  166
 31  \w     18.00  78.00   0.50    0.23    --   40.58-104.00-120.00  120
 32  \w   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00   0.00  164
 33  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00-150.00  190
 34  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 -30.00  190
 35  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00  30.00  190
 36  \w   -108.00 -17.00   0.50    0.23    --  -40.58 -64.00  90.00  182
 37  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 150.00  190
 38  \w   -108.00 -17.00   0.50    0.23    --  -40.58 -64.00-120.00  182
 39  \w   -107.00 -21.00   0.50    0.23    --  -40.58 -50.00-120.00  172
 40  \w    -82.00 -12.00   0.50    0.91    --  -82.50 105.00 -76.00  140
 41  \w    -78.00   4.00   0.50    0.23    --  -40.58 105.00 -76.00  164
 42  \w   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00 150.00  164
 43  \w   -150.00 -69.00   0.50    0.91    --  -82.50 -33.00   0.00  162
 44  \w   -153.00 -78.00   0.50    0.91    --  -82.50 -87.00 -60.00  150
 45  \w   -152.00 -83.00   0.50    0.91    --  -82.50-105.00-176.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0081947000
_diffrn_orient_matrix_UB_12      -0.1064064000
_diffrn_orient_matrix_UB_13      -0.0825913000
_diffrn_orient_matrix_UB_21      0.0384027000
_diffrn_orient_matrix_UB_22      -0.1444737000
_diffrn_orient_matrix_UB_23      0.0585044000
_diffrn_orient_matrix_UB_31      -0.1046518000
_diffrn_orient_matrix_UB_32      -0.0445615000
_diffrn_orient_matrix_UB_33      0.0077511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16874
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.076
_diffrn_reflns_theta_min         3.208
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0441P)^2^+3.5939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2821
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03267a4.cif
_cod_data_source_block           kjk-py-tfdcnb-2-100k_test1
_cod_depositor_comments
'Adding full bibliography for 1570291--1570296.cif.'
_cod_database_code               1570294
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N F'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.631
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
;
_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.759