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_1574113
_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         'C36 H28 Cu I O P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl4 Cu I O P2'
_chemical_formula_weight         898.81
_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             2024-10-05
_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                 116.901(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5563(2)
_cell_length_b                   20.7370(2)
_cell_length_c                   14.8064(2)
_cell_measurement_reflns_used    30195
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.3180
_cell_measurement_theta_min      3.9690
_cell_volume                     3711.92(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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      150.00(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    -79.00 -27.00   0.50    0.14    --  -91.75 125.00-180.00  104
  2  \w    -84.00 -34.00   0.50    0.05    --  -48.55 125.00-120.00  100
  3  \w     98.00 175.00   0.50    0.14    --  108.86  38.00 -60.00  154
  4  \w     96.00 178.00   0.50    0.14    --  108.86  38.00  30.00  164
  5  \w     99.00 176.00   0.50    0.14    --  108.86  38.00   0.00  154
  6  \w   -117.00 -37.00   0.50    0.05    --  -48.55 -57.00 -60.00  160
  7  \w   -163.00 -92.00   0.50    0.14    --  -91.75 -38.00-180.00  142
  8  \w   -165.00 -78.00   0.50    0.14    --  -91.75 -38.00 120.00  174
  9  \w   -151.00 -80.00   0.50    0.14    --  -91.75 -19.00  60.00  142
 10  \w    -66.00 -28.00   0.50    0.14    --  -91.75  77.00  60.00   76
 11  \w    -62.00  19.00   0.50    0.05    --  -48.55  57.00  60.00  162
 12  \w    -23.00   2.00   0.50    0.05    --  -48.55  19.00 -60.00   50
 13  \w    -66.00 -41.00   0.50    0.14    --  -91.75  57.00-150.00   50
 14  \w    -65.00 -23.00   0.50    0.14    --  -91.75  57.00 -90.00   84
 15  \w    -26.00  27.00   0.50    0.05    --  -48.55  19.00-180.00  106
 16  \w   -121.00 -74.00   0.50    0.05    --  -48.55-125.00   0.00   94
 17  \w   -121.00 -96.00   0.50    0.05    --  -48.55-125.00-120.00   50
 18  \w     40.00 112.00   0.50    0.14    --  108.86-125.00  30.00  144
 19  \w     41.00  71.00   0.50    0.14    --  108.86 -99.00  60.00   60
 20  \w     47.00 110.00   0.50    0.14    --  108.86-125.00   0.00  126
 21  \w     61.00 112.00   0.50    0.14    --  108.86-125.00 -30.00  102
 22  \w     64.00 102.00   0.50    0.14    --  108.86-125.00 -90.00   76
 23  \w     71.00 104.00   0.50    0.14    --  108.86 -99.00-180.00   66
 24  \w     36.00 111.00   0.50    0.14    --  108.86-125.00 -60.00  150
 25  \w     53.00 104.00   0.50    0.14    --  108.86 -99.00  30.00  102
 26  \w     76.00 106.00   0.50    0.14    --  108.86 -99.00  60.00   60
 27  \w     36.00  94.00   0.50    0.14    --  108.86 -99.00  90.00  116
 28  \w     58.00 104.00   0.50    0.14    --  108.86 -99.00 150.00   92
 29  \w    -20.00   6.00   0.50    0.05    --   48.55 -19.00 150.00   52
 30  \w     44.00  97.00   0.50    0.14    --  108.86 -99.00 120.00  106
 31  \w     40.00  65.00   0.50    0.14    --  108.86 -57.00 -90.00   50
 32  \w     40.00  68.00   0.50    0.14    --  108.86 -99.00-180.00   56
;
_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      -0.0774968000
_diffrn_orient_matrix_UB_12      0.0264758000
_diffrn_orient_matrix_UB_13      0.0417114000
_diffrn_orient_matrix_UB_21      0.0841980000
_diffrn_orient_matrix_UB_22      0.0537041000
_diffrn_orient_matrix_UB_23      0.0560330000
_diffrn_orient_matrix_UB_31      -0.0560457000
_diffrn_orient_matrix_UB_32      0.0439823000
_diffrn_orient_matrix_UB_33      -0.0934352000
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0331
_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       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.578
_diffrn_reflns_theta_max         66.578
_diffrn_reflns_theta_min         3.656
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0491P)^2^+5.7398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6381
_reflns_number_total             6559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07949c3.cif
_cod_data_source_block           exp_6578_auto
_cod_depositor_comments
'Adding full bibliography for 1574113--1574118.cif.'
_cod_original_cell_volume        3711.92(10)
_cod_database_code               1574113
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.216
_shelx_estimated_absorpt_t_min   0.136
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01B(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019)
;
_shelx_res_checksum              46837
_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 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.670