The emission efficiency of cationic solid state luminophores is directly proportional to the intermolecular charge transfer intensity.
Leduskrasts, Kaspars; Kinens, Artis; Suna, Edgars; Chemical communications (Cambridge, England) 59 (2023) 6905–6908; doi:10.1039/d3cc01674a

data_7131654
_publ_section_title
;
 The emission efficiency of cationic solid state luminophores is directly
 proportional to the intermolecular charge transfer intensity.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6905
_journal_page_last               6908
_journal_paper_doi               10.1039/d3cc01674a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C H3 O3 S, C24 H19 N2'
_chemical_formula_sum            'C25 H22 N2 O3 S'
_chemical_formula_weight         430.53
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2022-10-29 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.774(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9750(1)
_cell_length_b                   19.7881(1)
_cell_length_c                   14.8102(1)
_cell_measurement_reflns_used    45534
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      77.0270
_cell_measurement_theta_min      3.8280
_cell_volume                     4155.16(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9916
_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     55.00 100.00   0.50    7.26    --   49.66-133.00 134.00   90
  2  \w     98.00 123.00   0.50    7.26    --  105.75-133.00 134.00   50
  3  \w    103.00 128.00   0.50    7.26    --  105.75 -81.00 154.70   50
  4  \w     84.00 116.00   0.50    7.26    --  105.75-125.00 150.00   64
  5  \w    101.00 129.00   0.50    7.26    --  105.75-142.00  44.04   56
  6  \w    101.00 126.00   0.50    7.26    --  105.75-137.00 -42.00   50
  7  \w     83.00 108.00   0.50    7.26    --  105.75 -94.00 -30.00   50
  8  \w     81.00 106.00   0.50    7.26    --  105.75 -94.00   0.00   50
  9  \w     72.00 105.00   0.50    7.26    --  105.75 -94.00  30.00   66
 10  \w     74.00 100.00   0.50    7.26    --  105.75 -83.00  35.13   52
 11  \w     44.00  70.00   0.50    7.26    --  105.75-133.00 134.00   52
 12  \w     57.00  83.00   0.50    7.26    --  105.75 -81.00 154.70   52
 13  \w     41.00  92.00   0.50    7.26    --  105.75-142.00  44.04  102
 14  \w     51.00  97.00   0.50    7.26    --  105.75 -77.00 -30.00   92
 15  \w     58.00 106.00   0.50    7.26    --  105.75 -94.00 -60.00   96
 16  \w     80.00 114.00   0.50    7.26    --  105.75-125.00-120.00   68
 17  \w     72.00 107.00   0.50    7.26    --  105.75 -78.00-155.82   70
 18  \w     66.00  92.00   0.50    7.26    --  105.75-125.00 -90.00   52
 19  \w     75.00 102.00   0.50    7.26    --  105.75 -94.00-120.00   54
 20  \w     60.00 130.00   0.50    7.26    --  105.75-143.00-150.73  140
 21  \w     48.00  74.00   0.50    7.26    --  105.75 -77.00-120.00   52
 22  \w     44.00  69.00   0.50    7.26    --  105.75 -61.00 -60.00   50
 23  \w     44.00  70.00   0.50    7.26    --  105.75 -94.00   0.00   52
 24  \w     35.00  67.00   0.50    7.26    --  105.75 -61.00  30.00   64
 25  \w     37.00  62.00   0.50    7.26    --  105.75 -94.00 -30.00   50
 26  \w     34.00  61.00   0.50    7.26    --  105.75-125.00 -90.00   54
 27  \w     53.00  79.00   0.50    7.26    --  105.75-125.00-120.00   52
 28  \w     38.00  67.00   0.50    7.26    --  105.75 -94.00-120.00   58
 29  \w     35.00  68.00   0.50    7.26    --  105.75 -61.00 -90.00   66
 30  \w     36.00  63.00   0.50    7.26    --  105.75-125.00 -60.00   54
 31  \w     37.00  70.00   0.50    7.26    --  105.75 -61.00 120.00   66
 32  \w    100.00 155.00   0.50    7.26    --  105.75  15.00  60.00  110
 33  \w    131.00 169.00   0.50    7.26    --  105.75  77.00  60.00   76
 34  \w    126.00 151.00   0.50    7.26    --  105.75 125.00 120.00   50
 35  \w     96.00 121.00   0.50    7.26    --  105.75 125.00 120.00   50
 36  \w     92.00 155.00   0.50    7.26    --  105.75 125.00 150.00  126
 37  \w     88.00 123.00   0.50    7.26    --  105.75  77.00  60.00   70
 38  \w    111.00 177.00   0.50    7.26    --  105.75  30.00  90.00  132
 39  \w    134.00 160.00   0.50    7.26    --  105.75  15.00 150.00   52
 40  \w    102.00 127.00   0.50    7.26    --  105.75  30.00 150.00   50
 41  \w     98.00 147.00   0.50    7.26    --  105.75  15.00   0.00   98
 42  \w    139.00 178.00   0.50    7.26    --  105.75  77.00 -60.00   78
 43  \w    143.00 168.00   0.50    7.26    --  105.75 125.00 -60.00   50
 44  \w    153.00 178.00   0.50    7.26    --  105.75 125.00 -30.00   50
 45  \w    129.00 165.00   0.50    7.26    --  105.75 125.00-120.00   72
 46  \w    145.00 171.00   0.50    7.26    --  105.75 133.00-156.00   52
 47  \w     94.00 119.00   0.50    7.26    --  105.75 125.00 -30.00   50
 48  \w    107.00 132.00   0.50    7.26    --  105.75 137.00  20.00   50
 49  \w     90.00 117.00   0.50    7.26    --  105.75  77.00 -60.00   54
 50  \w     94.00 141.00   0.50    7.26    --  105.75  61.00 -90.00   94
 51  \w     47.00  74.00   0.50    7.26    --  105.75-125.00 150.00   54
 52  \w    -96.00 -26.00   0.50    7.26    --  -49.35 133.00-156.00  140
 53  \w   -120.00 -67.00   0.50    7.26    --  -49.35-137.00 -42.00  106
 54  \w   -118.00 -93.00   0.50    7.26    --  -84.25-137.00 -42.00   50
 55  \w   -119.00 -93.00   0.50    7.26    --  -49.35 -77.00 -60.00   52
 56  \w   -119.00 -88.00   0.50    7.26    --  -49.35 -77.00   0.00   62
 57  \w   -116.00 -90.00   0.50    7.26    --  -49.35 -77.00 -30.00   52
 58  \w   -120.00 -92.00   0.50    7.26    --  -49.35 -77.00  30.00   56
 59  \w   -120.00 -88.00   0.50    7.26    --  -49.35 -77.00  60.00   64
 60  \w   -113.00 -88.00   0.50    7.26    --  -49.35 -77.00 120.00   50
 61  \w   -117.00 -92.00   0.50    7.26    --  -49.35-133.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173844000
_diffrn_orient_matrix_UB_12      -0.0764396000
_diffrn_orient_matrix_UB_13      0.0049528000
_diffrn_orient_matrix_UB_21      -0.0942098000
_diffrn_orient_matrix_UB_22      0.0147194000
_diffrn_orient_matrix_UB_23      0.0173148000
_diffrn_orient_matrix_UB_31      -0.0512757000
_diffrn_orient_matrix_UB_32      -0.0011314000
_diffrn_orient_matrix_UB_33      -0.1083705000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63395
_diffrn_reflns_theta_full        77.3112
_diffrn_reflns_theta_max         77.31
_diffrn_reflns_theta_min         3.84
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.98381
_exptl_absorpt_correction_T_min  0.69552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.3763
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.3780
_refine_diff_density_min         -0.4821
_refine_diff_density_rms         0.0529
_refine_ls_d_res_high            0.7902
_refine_ls_d_res_low             11.5252
_refine_ls_goodness_of_fit_ref   1.0487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0487
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1.6543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8290
_reflns_number_total             8742
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc01674a2.cif
_cod_data_source_block           KL1291
_cod_depositor_comments
'Adding full bibliography for 7131650--7131654.cif.'
_cod_database_code               7131654
_chemical_oxdiff_formula         'C200 H176 N16 O24 S8'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
01268347e928d0f40ff0136486efe0a82600026104f
;
_diffrn_oxdiff_digest_hkl
;
0196d62e7c3db29be683e90a6d0b79cf9c7504
;
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C66(H66a,H66b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C4(H4), C8(H8), C72(H72), C5(H5), C1(H1), C65(H65),
 C12(H12), C55(H55), C58(H58), C21(H21), C22(H22), C13(H13), C14(H14), C20(H20),
  C19(H19), C6(H6), C2(H2), C51(H51), C7(H7), C54(H54), C3(H3), C68(H68),
 C64(H64), C56(H56), C71(H71), C62(H62), C63(H63), C57(H57), C52(H52), C69(H69),
  C53(H53), C70(H70)
2.c Idealised Me refined as rotating group:
 C2A(H2Aa,H2Ab,H2Ac), C1A(H1Aa,H1Ab,H1Ac)
;
_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 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.388