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_7131652
_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         'C26 H23 N2, C H3 O3 S'
_chemical_formula_sum            'C27 H26 N2 O3 S'
_chemical_formula_weight         458.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-26
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.733(3)
_cell_angle_beta                 102.111(2)
_cell_angle_gamma                100.527(3)
_cell_formula_units_Z            4
_cell_length_a                   13.3101(3)
_cell_length_b                   13.4723(5)
_cell_length_c                   13.9252(3)
_cell_measurement_reflns_used    18255
_cell_measurement_temperature    150.0(4)
_cell_measurement_theta_max      79.8150
_cell_measurement_theta_min      3.3410
_cell_volume                     2323.26(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9656
_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    -58.00  25.00   0.50    0.37    --  -47.63  85.00 -54.00  166
  2  \w    -13.00  72.00   0.50    0.37    --   47.63 -85.00-174.00  170
  3  \w    -93.00 -68.00   0.50    1.60    --  -91.75  85.00 -54.00   50
  4  \w   -129.00-103.00   0.50    1.60    --  -91.75 -85.00-174.00   52
  5  \w     79.00 130.00   0.50    1.60    --  113.25 -85.00-174.00  102
  6  \w    101.00 157.00   0.50    1.60    --  113.25  85.00 -54.00  112
  7  \w   -119.00 -89.00   0.50    0.37    --  -47.63 -77.00 -60.00   60
  8  \w   -114.00 -88.00   0.50    0.37    --  -47.63 -77.00  60.00   52
  9  \w   -116.00 -88.00   0.50    0.37    --  -47.63-125.00 -90.00   56
 10  \w   -119.00 -88.00   0.50    0.37    --  -47.63 -77.00-120.00   62
 11  \w    -25.00   5.00   0.50    0.37    --   47.63 -19.00-120.00   60
 12  \w    -23.00  42.00   0.50    0.37    --   47.63 -38.00  90.00  130
 13  \w     37.00  95.00   0.50    0.37    --   47.63-125.00 150.00  116
 14  \w    -24.00  38.00   0.50    0.37    --   47.63 -19.00 120.00  124
 15  \w      9.00  39.00   0.50    0.37    --   47.63 -19.00-120.00   60
 16  \w    -55.00 -30.00   0.50    1.60    --  -91.75  45.00 -60.00   50
 17  \w    -43.00 -17.00   0.50    1.60    --  -91.75  30.00  90.00   52
 18  \w    -44.00 -18.00   0.50    1.60    --  -91.75  30.00 120.00   52
 19  \w     43.00 106.00   0.50    1.60    --  113.25-102.00  60.61  126
 20  \w     77.00 131.00   0.50    1.60    --  113.25-152.00-119.93  108
 21  \w     45.00  89.00   0.50    1.60    --  113.25 -77.00 120.00   88
 22  \w    101.00 166.00   0.50    1.60    --  113.25  30.00  30.00  130
 23  \w     70.00 103.00   0.50    1.60    --  113.25 -94.00 120.00   66
 24  \w     42.00 104.00   0.50    1.60    --  113.25-125.00  60.00  124
 25  \w     42.00  68.00   0.50    1.60    --  113.25 -61.00 -30.00   52
 26  \w     66.00 125.00   0.50    1.60    --  113.25-143.00 -52.49  118
 27  \w     43.00  68.00   0.50    1.60    --  113.25 -61.00 120.00   50
 28  \w     47.00 108.00   0.50    1.60    --  113.25-106.00 -19.29  122
 29  \w     43.00 105.00   0.50    1.60    --  113.25 -94.00  90.00  124
 30  \w    103.00 155.00   0.50    1.60    --  113.25  30.00 -60.00  104
 31  \w    102.00 177.00   0.50    1.60    --  113.25  45.00 -60.00  150
 32  \w    114.00 141.00   0.50    1.60    --  113.25  30.00 120.00   54
 33  \w    101.00 176.00   0.50    1.60    --  113.25  45.00-180.00  150
 34  \w     46.00  77.00   0.50    1.60    --  113.25 -77.00 -60.00   62
 35  \w    153.00 178.00   0.50    1.60    --  113.25  77.00  30.00   50
 36  \w     77.00 106.00   0.50    1.60    --  113.25 -94.00  60.00   58
 37  \w    100.00 133.00   0.50    1.60    --  113.25  15.00 120.00   66
 38  \w    153.00 178.00   0.50    1.60    --  113.25  15.00-120.00   50
 39  \w     94.00 127.00   0.50    1.60    --  113.25  77.00  30.00   66
 40  \w    109.00 175.00   0.50    1.60    --  113.25  45.00 120.00  132
 41  \w     53.00 104.00   0.50    1.60    --  113.25 -94.00 -90.00  102
 42  \w    132.00 168.00   0.50    1.60    --  113.25 125.00 120.00   72
 43  \w    148.00 176.00   0.50    1.60    --  113.25  15.00 -90.00   56
 44  \w     55.00  98.00   0.50    1.60    --  113.25 -94.00 -60.00   86
 45  \w     60.00 105.00   0.50    1.60    --  113.25-103.00-152.54   90
 46  \w    118.00 148.00   0.50    1.60    --  113.25  30.00-180.00   60
 47  \w    100.00 135.00   0.50    1.60    --  113.25  15.00 -90.00   70
 48  \w     65.00  96.00   0.50    1.60    --  113.25-125.00-180.00   62
 49  \w    101.00 161.00   0.50    1.60    --  113.25 125.00-180.00  120
 50  \w     75.00 103.00   0.50    1.60    --  113.25 -94.00 -30.00   56
 51  \w     42.00  71.00   0.50    1.60    --  113.25 -77.00-150.00   58
 52  \w     45.00  74.00   0.50    1.60    --  113.25 -77.00  90.00   58
 53  \w     60.00 106.00   0.50    1.60    --  113.25 -94.00   0.00   92
 54  \w     74.00 100.00   0.50    1.60    --  113.25 -94.00  30.00   52
 55  \w     42.00 109.00   0.50    1.60    --  113.25-125.00-120.00  134
 56  \w     71.00  96.00   0.50    1.60    --  113.25-125.00 150.00   50
 57  \w     42.00  67.00   0.50    1.60    --  113.25 -61.00-150.00   50
 58  \w    102.00 175.00   0.50    1.60    --  113.25  45.00   0.00  146
 59  \w     60.00 118.00   0.50    1.60    --  113.25 -88.00-133.11  116
 60  \w    105.00 132.00   0.50    1.60    --  113.25  15.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, 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      -0.0334952000
_diffrn_orient_matrix_UB_12      -0.1194334000
_diffrn_orient_matrix_UB_13      -0.0415004000
_diffrn_orient_matrix_UB_21      -0.0757319000
_diffrn_orient_matrix_UB_22      0.0125149000
_diffrn_orient_matrix_UB_23      -0.0945454000
_diffrn_orient_matrix_UB_31      0.0893235000
_diffrn_orient_matrix_UB_32      0.0044008000
_diffrn_orient_matrix_UB_33      -0.0548236000
_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  0.0965
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12221
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         81.47
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.98071
_exptl_absorpt_correction_T_min  0.74473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.3110
_exptl_crystal_description       'Prism '
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.9035
_refine_diff_density_min         -0.6762
_refine_diff_density_rms         0.1551
_refine_ls_d_res_high            0.7795
_refine_ls_d_res_low             13.1779
_refine_ls_goodness_of_fit_ref   1.1020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1020
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+8.7604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.2908
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             9918
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc01674a2.cif
_cod_data_source_block           KL1421A
_cod_depositor_comments
;
Adding full bibliography for 7131650--7131654.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H52 N4 O6 S2'
_cod_original_formula_weight         917.17
_cod_original_formula_moiety         '2(C26 H23 N2), 2(C H3 O3 S)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2323.25(12)
_cod_database_code               7131652
_chemical_oxdiff_formula         'C108 H104 N8 O12 S4'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
01c0235166c490b9bdefaf65328e5fa971000371d22
;
_diffrn_oxdiff_digest_hkl
;
015762b69faf85bf42be4b8fe4a0fc6a16d3c6
;
_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, 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:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C51(H51), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C1A(H1Aa,H1Ab,H1Ac), C73(H73a,H73b,
 H73c), C74(H74a,H74b,H74c), C2A(H2Aa,H2Ab,H2Ac)
;
_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 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.546