CO2-enhanced TADF of an ultra-stable Cu(i) cluster via guest–host π–π interaction
Zhang, Hong-Jin; Chen, Zong-Ren; Xu, Ji-Tong; Ye, Jia-Wen; Chen, Ling; Chen, Xiao-Ming; Chemical Science 16 (2025) 6872–6878; doi:10.1039/D4SC07949C

data_1574115
_publ_section_title
;
 CO2-enhanced TADF of an ultra-stable Cu(i) cluster via guest--host \p--\p
 interaction
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6872
_journal_page_last               6878
_journal_paper_doi               10.1039/D4SC07949C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C72 H56 Cu2 I2 O2 P4'
_chemical_formula_sum            'C72 H56 Cu2 I2 O2 P4'
_chemical_formula_weight         1457.92
_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     iterative
_audit_creation_date             2024-10-23
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 147.569(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4634(8)
_cell_length_b                   18.73432(17)
_cell_length_c                   23.9159(15)
_cell_measurement_reflns_used    27040
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.8200
_cell_measurement_theta_min      3.7010
_cell_volume                     3235.0(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    131.00 160.00   0.50    0.29    --  108.86  38.00-180.00   58
  2  \w    102.00 127.00   0.50    0.29    --  108.86  38.00-180.00   50
  3  \w     98.00 177.00   0.50    0.29    --  108.86  38.00-120.00  158
  4  \w    -14.00  27.00   0.50    0.07    --  -48.33  19.00 -60.00   82
  5  \w    -53.00 -24.00   0.50    0.29    --  -91.75  57.00 -60.00   58
  6  \w    -22.00  25.00   0.50    0.07    --  -48.33  19.00-150.00   94
  7  \w    -22.00  17.00   0.50    0.07    --  -48.33  19.00-180.00   78
  8  \w     78.00 162.00   0.50    0.29    --  108.86 152.00-126.00  168
  9  \w    103.00 174.00   0.50    0.29    --  108.86 125.00 -60.00  142
 10  \w     97.00 134.00   0.50    0.29    --  108.86 122.00  73.00   74
 11  \w     40.00  65.00   0.50    0.29    --  108.86 -57.00-120.00   50
 12  \w     39.00  64.00   0.50    0.29    --  108.86 -57.00 -60.00   50
 13  \w     41.00  66.00   0.50    0.29    --  108.86 -57.00  60.00   50
 14  \w     37.00  62.00   0.50    0.29    --  108.86 -57.00 120.00   50
 15  \w     38.00  69.00   0.50    0.29    --  108.86 -99.00 -90.00   62
 16  \w     58.00  83.00   0.50    0.29    --  108.86-125.00-150.00   50
 17  \w    104.00 129.00   0.50    0.29    --  108.86-152.00-168.00   50
 18  \w     71.00 101.00   0.50    0.07    --   48.33-152.00-168.00   60
 19  \w     73.00 111.00   0.50    0.29    --  108.86-125.00   0.00   76
 20  \w     54.00 112.00   0.50    0.29    --  108.86-125.00  30.00  116
 21  \w     38.00  64.00   0.50    0.29    --  108.86-125.00  90.00   52
 22  \w     83.00 109.00   0.50    0.29    --  108.86-125.00  90.00   52
 23  \w     49.00  74.00   0.50    0.29    --  108.86-122.00  -8.00   50
 24  \w     85.00 112.00   0.50    0.29    --  108.86-125.00-120.00   54
 25  \w     80.00 106.00   0.50    0.29    --  108.86 -99.00-150.00   52
 26  \w     41.00  68.00   0.50    0.29    --  108.86 -99.00-150.00   54
 27  \w     36.00 107.00   0.50    0.29    --  108.86-110.00-122.32  142
 28  \w     73.00 103.00   0.50    0.29    --  108.86 -99.00 -90.00   60
 29  \w     37.00  78.00   0.50    0.07    --   48.33-122.00  -8.00   82
 30  \w     47.00 106.00   0.50    0.29    --  108.86 -99.00  60.00  118
 31  \w    -90.00 -65.00   0.50    0.07    --  -48.33 152.00-126.00   50
 32  \w    -81.00 -56.00   0.50    0.29    --  -91.75 125.00-150.00   50
 33  \w    -88.00 -63.00   0.50    0.29    --  -91.75 152.00-126.00   50
 34  \w    -84.00 -12.00   0.50    0.07    --  -48.33 122.00  73.00  144
 35  \w    -81.00 -49.00   0.50    0.29    --  -91.75 122.00  73.00   64
 36  \w   -163.00 -81.00   0.50    0.29    --  -91.75 -57.00   0.00  164
 37  \w   -158.00-110.00   0.50    0.29    --  -91.75 -77.00  30.00   96
 38  \w   -107.00 -70.00   0.50    0.29    --  -91.75 -77.00  30.00   74
 39  \w   -159.00 -88.00   0.50    0.29    --  -91.75 -57.00  90.00  142
 40  \w   -159.00 -77.00   0.50    0.29    --  -91.75 -57.00  60.00  164
 41  \w   -109.00 -34.00   0.50    0.07    --  -48.33 -77.00-120.00  150
 42  \w   -100.00 -55.00   0.50    0.07    --  -48.33-152.00-168.00   90
 43  \w   -119.00 -76.00   0.50    0.07    --  -48.33-125.00-150.00   86
 44  \w   -135.00-109.00   0.50    0.29    --  -91.75-152.00-168.00   52
 45  \w   -104.00 -56.00   0.50    0.29    --  -91.75-152.00-168.00   96
 46  \w   -163.00-100.00   0.50    0.29    --  -91.75-125.00 -60.00  126
 47  \w   -143.00-118.00   0.50    0.29    --  -91.75-122.00  -8.00   50
 48  \w   -120.00 -76.00   0.50    0.07    --  -48.33-125.00  30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2126925000
_diffrn_orient_matrix_UB_12      -0.0068866000
_diffrn_orient_matrix_UB_13      0.1002262000
_diffrn_orient_matrix_UB_21      0.0015684000
_diffrn_orient_matrix_UB_22      -0.0055925000
_diffrn_orient_matrix_UB_23      0.0650073000
_diffrn_orient_matrix_UB_31      -0.0177992000
_diffrn_orient_matrix_UB_32      -0.0817299000
_diffrn_orient_matrix_UB_33      -0.0127419000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         3.709
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0415P)^2^+1.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5404
_reflns_number_total             5708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07949c3.cif
_cod_data_source_block           exp_6527_auto
_cod_depositor_comments
'Adding full bibliography for 1574113--1574118.cif.'
_cod_original_cell_volume        3235.0(8)
_cod_database_code               1574115
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu I O P C H'
_shelx_estimated_absorpt_t_max   0.448
_shelx_estimated_absorpt_t_min   0.250
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C11(H11), C14(H14), C16(H16), C21(H21), C23(H23), C24(H24),
 C26(H26), C27(H27), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
 C45(H45), C47(H47), C49(H49), C54(H54), C2(H2)
;
_shelx_res_checksum              90334
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.831