Tailoring thermally activated delayed fluorescence emitters for efficient electrochemiluminescence with tripropylamine as coreactant
Morgan, Luca; Pavan, Giulio; Demitri, Nicola; Alberoni, Chiara; Scattolin, Thomas; Roverso, Marco; Bogialli, Sara; Aliprandi, Alessandro; RSC Advances 13 (2023) 34520–34523; doi:10.1039/D3RA06863C

data_7247794
_publ_section_title
;
 Tailoring thermally activated delayed fluorescence emitters for efficient
 electrochemiluminescence with tripropylamine as coreactant
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              34520
_journal_page_last               34523
_journal_paper_doi               10.1039/D3RA06863C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C56 H40 N6, 2(C3 H6 O)'
_chemical_formula_sum            'C62 H52 N6 O2'
_chemical_formula_weight         913.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.156(2)
_cell_length_b                   12.563(3)
_cell_length_c                   17.063(3)
_cell_measurement_reflns_used    33743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.082
_cell_measurement_theta_min      1.760
_cell_volume                     2376.5(8)
_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-2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56097
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         31.082
_diffrn_reflns_theta_min         1.760
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       'Small blocks'
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9555
_reflns_number_total             10394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra06863c2.cif
_cod_data_source_block           14GP
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7247794
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.994
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              16500
_shelx_hkl_checksum              2012