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_7131653
_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         'C32 H35 N2, Cl O4'
_chemical_formula_sum            'C32 H35 Cl N2 O4'
_chemical_formula_weight         547.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-13
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   42.6477(15)
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.8860
_cell_measurement_theta_min      4.1520
_cell_volume                     5743.4(3)
_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(1)
_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 0.9760
_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    -71.00  15.00   0.50    5.00    --  -47.38  85.00 112.00  172
  2  \w   -106.00 -80.00   0.50   18.00    --  -91.75 -71.00-126.00   52
  3  \w   -160.00-134.00   0.50   18.00    --  -91.75 -71.00-126.00   52
  4  \w    103.00 129.00   0.50   18.00    --  113.25  85.00 112.00   52
  5  \w     44.00  69.00   0.50   18.00    --  113.25 -67.00 102.00   50
  6  \w   -113.00 -87.00   0.50    5.00    --  -47.38-125.00 -90.00   52
  7  \w   -119.00 -90.00   0.50    5.00    --  -47.38-125.00-180.00   58
  8  \w   -119.00 -88.00   0.50    5.00    --  -47.38 -77.00  60.00   62
  9  \w   -112.00 -86.00   0.50    5.00    --  -47.38-125.00 150.00   52
 10  \w    -44.00 -19.00   0.50   18.00    --  -91.75  30.00 -30.00   50
 11  \w     53.00  90.00   0.50   18.00    --  113.25 -77.00 -90.00   74
 12  \w     42.00  67.00   0.50   18.00    --  113.25 -61.00-180.00   50
 13  \w     42.00  67.00   0.50   18.00    --  113.25 -61.00-120.00   50
 14  \w     49.00  82.00   0.50   18.00    --  113.25 -77.00   0.00   66
 15  \w     43.00  83.00   0.50   18.00    --  113.25 -77.00  60.00   80
 16  \w     42.00  68.00   0.50   18.00    --  113.25 -61.00  30.00   52
 17  \w    104.00 172.00   0.50   18.00    --  113.25 125.00  90.00  136
 18  \w     43.00  90.00   0.50   18.00    --  113.25 -77.00  30.00   94
 19  \w     99.00 157.00   0.50   18.00    --  113.25  61.00-180.00  116
 20  \w     44.00  75.00   0.50   18.00    --  113.25 -71.00-126.00   62
 21  \w     42.00  68.00   0.50   18.00    --  113.25 -61.00  60.00   52
 22  \w    143.00 176.00   0.50   18.00    --  113.25  67.00-123.00   66
 23  \w     42.00  91.00   0.50   18.00    --  113.25 -77.00-180.00   98
 24  \w    116.00 142.00   0.50   18.00    --  113.25  67.00-123.00   52
;
_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      0.0503790000
_diffrn_orient_matrix_UB_12      0.0749105000
_diffrn_orient_matrix_UB_13      0.0268195000
_diffrn_orient_matrix_UB_21      -0.0884241000
_diffrn_orient_matrix_UB_22      0.0977906000
_diffrn_orient_matrix_UB_23      -0.0050429000
_diffrn_orient_matrix_UB_31      -0.0758750000
_diffrn_orient_matrix_UB_32      -0.0640606000
_diffrn_orient_matrix_UB_33      0.0236608000
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30498
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         81.09
_diffrn_reflns_theta_min         4.15
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.98016
_exptl_absorpt_correction_T_min  0.76883
_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    1.2653
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.5533
_refine_diff_density_min         -0.4535
_refine_diff_density_rms         0.0818
_refine_ls_d_res_high            0.7803
_refine_ls_d_res_low             10.6619
_refine_ls_goodness_of_fit_ref   1.0600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0600
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0028
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+5.4081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              0
_reflns_number_gt                4865
_reflns_number_total             6185
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc01674a2.cif
_cod_data_source_block           C1418
_cod_depositor_comments
'Adding full bibliography for 7131650--7131654.cif.'
_cod_original_cell_volume        5743.4(4)
_cod_database_code               7131653
_chemical_oxdiff_formula         'C100 H80 N8 O16'
_chemical_oxdiff_usercomment     'from Kaspars'
_diffrn_oxdiff_digest_frames
;
01ff285e26729bc185dda130c671a76daf000260794
;
_diffrn_oxdiff_digest_hkl
;
01cab5632f2d81a2ea501390289abc317608f8
;
_reflns_odcompleteness_completeness 99.74
_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)
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)
2.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,
 H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_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 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.605