Tunable electrochemiluminescence of TADF luminophores: manipulating efficiency and unveiling water-soluble emitters.
Fracassa, Alessandro; Calogero, Francesco; Pavan, Giulio; Nikolaou, Pavlos; Fermi, Andrea; Ceroni, Paola; Paolucci, Francesco; Cozzi, Pier Giorgio; Scattolin, Thomas; Demitri, Nicola; Negri, Fabrizia; Gualandi, Andrea; Aliprandi, Alessandro; Valenti, Giovanni; Chemical science 15 (2024) 17892–17899; doi:10.1039/d4sc04986a

data_1572761
_publ_section_title
;
 Tunable electrochemiluminescence of TADF luminophores: manipulating
 efficiency and unveiling water-soluble emitters.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              17892
_journal_page_last               17899
_journal_paper_doi               10.1039/d4sc04986a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C49 H36 N8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C49.5 H37 Cl N8'
_chemical_formula_weight         779.32
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-01 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.982(3)
_cell_length_b                   12.019(2)
_cell_length_c                   23.870(5)
_cell_measurement_reflns_used    47926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.075
_cell_measurement_theta_min      1.282
_cell_volume                     3976.5(14)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            92549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         31.075
_diffrn_reflns_theta_min         1.282
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       'Thick rods'
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         17263
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.7499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15309
_reflns_number_total             17263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04986a2.cif
_cod_data_source_block           2GP
_cod_depositor_comments          'Adding full bibliography for 1572761.cif.'
_cod_original_cell_volume        3976.4(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49.50 H37 Cl N8'
_cod_database_code               1572761
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              4497
_shelx_hkl_checksum              71814
_shelx_fab_checksum              16092