A new subclass of copper(I) hybrid emitters showing TADF with near-unity quantum yields and a strong solvatochromic effect.
Baranov, Andrey Yu; Rakhmanova, Mariana I.; Hei, Xiuze; Samsonenko, Denis G.; Stass, Dmitri V.; Bagryanskaya, Irina Yu; Ryzhikov, Maxim R.; Fedin, Vladimir P.; Li, Jing; Artem'ev, Alexander V.; Chemical communications (Cambridge, England) 59 (2023) 2923–2926; doi:10.1039/d3cc00119a

data_7131294
_publ_section_title
;
 A new subclass of copper(I) hybrid emitters showing TADF with near-unity
 quantum yields and a strong solvatochromic effect.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2923
_journal_page_last               2926
_journal_paper_doi               10.1039/d3cc00119a
_journal_volume                  59
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C58 H47 Cu3 I3 N4 P3'
_chemical_formula_sum            'C58 H47 Cu3 I3 N4 P3'
_chemical_formula_weight         1464.22
_chemical_name_systematic
'Tri-nuclear complex of copper(I) iodide with tris(2-pyridyl)  phosphine and triphenylphosphine (benzonitrile solvate)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1143(10)
_cell_length_b                   17.8898(11)
_cell_length_c                   18.7126(8)
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.28
_cell_volume                     5729.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            90098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.069
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 4287 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         15774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+7.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                11318
_reflns_number_total             15774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00119a2.cif
_cod_data_source_block           anb147lt
_cod_depositor_comments
'Adding full bibliography for 7131292--7131295.cif.'
_cod_database_code               7131294
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.764
_shelx_res_checksum              89674
_shelx_hkl_checksum              82371