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_1574117
_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'
_chemical_formula_sum            'C36 H28 Cu I O P2'
_chemical_formula_weight         728.96
_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     dual
_audit_creation_date             2024-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.5650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.58860(10)
_cell_length_b                   18.8697(2)
_cell_length_c                   14.6510(2)
_cell_measurement_reflns_used    25338
_cell_measurement_temperature    291.6(3)
_cell_measurement_theta_max      77.4280
_cell_measurement_theta_min      3.6590
_cell_volume                     3330.27(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.6(3)
_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   -115.00 -27.00   0.50    0.71    --  -48.55 -77.00 146.00  176
  2  \w    -68.00  11.00   0.50    0.71    --  -48.55  77.00 -88.00  158
  3  \w     49.00  74.00   0.50    0.71    --   48.55  77.00 -88.00   50
  4  \w    -16.00  55.00   0.50    0.71    --   48.55 -77.00 146.00  142
  5  \w   -163.00 -80.00   0.50    2.83    --  -91.75 -77.00 146.00  166
  6  \w    -86.00 -61.00   0.50    2.83    --  -91.75  77.00 -88.00   50
  7  \w     39.00  65.00   0.50    2.83    --  108.82 -77.00 146.00   52
  8  \w     87.00 163.00   0.50    2.83    --  108.82  77.00 -88.00  152
  9  \w    -73.00 -43.00   0.50    0.71    --  -48.55 -57.00 -60.00   60
 10  \w    -25.00  19.00   0.50    0.71    --  -48.55  19.00-180.00   88
 11  \w    -26.00  26.00   0.50    0.71    --  -48.55  19.00 -90.00  104
 12  \w     15.00  40.00   0.50    0.71    --   48.55 -38.00  60.00   50
 13  \w     -9.00  16.00   0.50    0.71    --   48.55 -38.00 -90.00   50
 14  \w     36.00  93.00   0.50    0.71    --   48.55-125.00 120.00  114
 15  \w    -65.00 -28.00   0.50    2.83    --  -91.75  57.00  90.00   74
 16  \w   -158.00 -90.00   0.50    2.83    --  -91.75 -99.00-150.00  136
 17  \w   -143.00 -86.00   0.50    2.83    --  -91.75 -99.00-120.00  114
 18  \w    -66.00 -28.00   0.50    2.83    --  -91.75  57.00 -30.00   76
 19  \w    -62.00 -36.00   0.50    2.83    --  -91.75 125.00   0.00   52
 20  \w    -66.00 -22.00   0.50    2.83    --  -91.75  57.00 120.00   88
 21  \w   -163.00 -77.00   0.50    2.83    --  -91.75 -57.00-180.00  172
 22  \w   -162.00 -96.00   0.50    2.83    --  -91.75 -99.00  90.00  132
 23  \w   -161.00 -94.00   0.50    2.83    --  -91.75 -99.00 120.00  134
 24  \w     77.00 112.00   0.50    2.83    --  108.82-125.00-180.00   70
 25  \w     41.00  72.00   0.50    2.83    --  108.82-125.00  30.00   62
 26  \w    108.00 173.00   0.50    2.83    --  108.82  38.00-120.00  130
 27  \w     67.00 112.00   0.50    2.83    --  108.82-125.00-120.00   90
 28  \w    127.00 178.00   0.50    2.83    --  108.82 125.00   0.00  102
 29  \w     98.00 124.00   0.50    2.83    --  108.82 125.00   0.00   52
 30  \w     95.00 178.00   0.50    2.83    --  108.82 125.00 150.00  166
 31  \w     83.00 112.00   0.50    2.83    --  108.82-125.00 120.00   58
 32  \w     54.00  80.00   0.50    2.83    --  108.82-125.00 120.00   52
 33  \w     40.00  90.00   0.50    2.83    --  108.82-125.00-150.00  100
 34  \w     44.00 104.00   0.50    2.83    --  108.82 -99.00 -90.00  120
 35  \w     39.00  64.00   0.50    2.83    --  108.82 -99.00 -30.00   50
 36  \w     77.00 112.00   0.50    2.83    --  108.82-125.00  30.00   70
 37  \w     42.00  71.00   0.50    2.83    --  108.82 -99.00  30.00   58
 38  \w     73.00 112.00   0.50    2.83    --  108.82-125.00   0.00   78
 39  \w     40.00 102.00   0.50    2.83    --  108.82 -99.00 120.00  124
 40  \w     80.00 112.00   0.50    2.83    --  108.82-125.00  90.00   64
 41  \w     83.00 108.00   0.50    2.83    --  108.82-113.00-128.93   50
 42  \w     41.00  66.00   0.50    2.83    --  108.82 -57.00  90.00   50
 43  \w     37.00  62.00   0.50    2.83    --  108.82 -57.00 -30.00   50
 44  \w     38.00  63.00   0.50    2.83    --  108.82 -57.00 -60.00   50
;
_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      -0.0612296000
_diffrn_orient_matrix_UB_12      -0.0597983000
_diffrn_orient_matrix_UB_13      0.0246126000
_diffrn_orient_matrix_UB_21      -0.0334488000
_diffrn_orient_matrix_UB_22      -0.0332645000
_diffrn_orient_matrix_UB_23      -0.1063836000
_diffrn_orient_matrix_UB_31      0.1071730000
_diffrn_orient_matrix_UB_32      -0.0445204000
_diffrn_orient_matrix_UB_33      0.0463746000
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0251
_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       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43915
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.307
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0299P)^2^+1.0987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5464
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07949c3.cif
_cod_data_source_block           exp_7411_auto
_cod_depositor_comments
'Adding full bibliography for 1574113--1574118.cif.'
_cod_database_code               1574117
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.456
_shelx_estimated_absorpt_t_min   0.258
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), 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)
;
_shelx_res_checksum              92533
_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 24.542
_oxdiff_exptl_absorpt_empirical_full_min 0.644