Suppressing nonradiative decay <i>via</i> molecular configuration control in Cu(i)-halide clusters enables the fabrication of highly efficient green and green-sensitized blue OLEDs.
Li, Xiao; Guo, Sai; Liu, Xin; Sun, Yu-Fu; Zhang, Dong-Hai; Yang, Hui; Lu, Jia-Min; Chen, Xu-Lin; Chemical science 17 (2026) 6477–6487; doi:10.1039/d5sc09307d

data_1576517
_publ_section_title
;
 Suppressing nonradiative decay <i>via</i> molecular configuration control
 in Cu(i)-halide clusters enables the fabrication of highly efficient
 green and green-sensitized blue OLEDs.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6477
_journal_page_last               6487
_journal_paper_doi               10.1039/d5sc09307d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C98 H90 Br2 Cu2 N2 P4'
_chemical_formula_sum            'C98 H90 Br2 Cu2 N2 P4'
_chemical_formula_weight         1706.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2l3mbp
_audit_creation_date             2023-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2026-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.628(3)
_cell_angle_beta                 90.218(3)
_cell_angle_gamma                106.976(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0201(7)
_cell_length_b                   13.1886(8)
_cell_length_c                   15.3030(10)
_cell_measurement_reflns_used    6157
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.29
_cell_volume                     2086.8(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1061
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.810
_diffrn_reflns_theta_min         1.936
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1770 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7868.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0462P)^2^+1.6475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4922
_reflns_number_total             8906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09307d2.cif
_cod_data_source_block           mo_2023107cubrch4_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576517--1576518.cif.'
_cod_database_code               1576517
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41),
 C45(H45), C46(H46), C47(H47), C48(H48)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              6741
_shelx_hkl_checksum              10417
_olex2_submission_special_instructions 'No special instructions were received'