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_7131292
_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 ad
_chemical_formula_sum            'C55.5 H51 Cu3 I3 N3 O1.5 P3'
_chemical_formula_weight         1448.22
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-23 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                   16.0496(8)
_cell_length_b                   18.3670(7)
_cell_length_c                   18.5626(9)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.51
_cell_volume                     5471.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19606
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Flack x determined using 3860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(12)
_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     587
_refine_ls_number_reflns         10419
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+6.8393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                9655
_reflns_number_total             10419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00119a2.cif
_cod_data_source_block           anb157_sq
_cod_depositor_comments
'Adding full bibliography for 7131292--7131295.cif.'
_cod_original_formula_sum        'C55.50 H51 Cu3 I3 N3 O1.50 P3'
_cod_database_code               7131292
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.681
_shelx_res_checksum              95870
_shelx_hkl_checksum              81409
_shelx_fab_checksum              54018