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_1574114
_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(C2 H3 N)'
_chemical_formula_sum            'C40 H34 Cu I N2 O P2'
_chemical_formula_weight         811.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-18
_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                 116.536(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3463(5)
_cell_length_b                   20.2060(4)
_cell_length_c                   14.7519(5)
_cell_measurement_reflns_used    16813
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      77.4510
_cell_measurement_theta_min      3.9770
_cell_volume                     3559.1(2)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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     96.00 123.00   0.50    1.12    --  108.40  57.00 -90.00   54
  2  \w    137.00 170.00   0.50    1.12    --  108.40  57.00 -90.00   66
  3  \w     90.00 155.00   0.50    1.12    --  108.40 134.00-172.00  130
  4  \w    101.00 170.00   0.50    1.12    --  108.40  38.00-180.00  138
  5  \w    -25.00  20.00   0.50    0.28    --  -50.28  19.00  30.00   90
  6  \w    -26.00  14.00   0.50    0.28    --  -50.28  19.00 -30.00   80
  7  \w    -54.00 -28.00   0.50    1.12    --  -90.00  57.00   0.00   52
  8  \w   -103.00 -18.00   0.50    1.12    --  -90.00  77.00-150.00  170
  9  \w    -22.00   4.00   0.50    0.28    --  -50.28  19.00-180.00   52
 10  \w    -93.00 -46.00   0.50    0.28    --  -50.28 134.00-172.00   94
 11  \w    -87.00 -62.00   0.50    0.28    --  -50.28 136.00   5.00   50
 12  \w    -81.00 -56.00   0.50    1.12    --  -90.00 136.00   5.00   50
 13  \w   -117.00 -91.00   0.50    0.28    --  -50.28-136.00 -58.00   52
 14  \w   -137.00-112.00   0.50    1.12    --  -90.00-136.00 -58.00   50
 15  \w   -160.00 -82.00   0.50    1.12    --  -90.00 -38.00   0.00  156
 16  \w   -118.00 -90.00   0.50    1.12    --  -90.00-134.00 120.00   56
 17  \w   -113.00 -68.00   0.50    0.28    --  -50.28-134.00 120.00   90
 18  \w   -122.00 -73.00   0.50    0.28    --  -50.28-125.00 150.00   98
 19  \w     37.00  62.00   0.50    1.12    --  108.40 -57.00 120.00   50
 20  \w     37.00  62.00   0.50    1.12    --  108.40 -57.00  60.00   50
 21  \w     43.00  93.00   0.50    1.12    --  108.40 -77.00 120.00  100
 22  \w     87.00 118.00   0.50    1.12    --  108.40-134.00 120.00   62
 23  \w     51.00  76.00   0.50    0.28    --   50.28-134.00 120.00   50
 24  \w     49.00  96.00   0.50    1.12    --  108.40 -99.00  30.00   94
 25  \w     46.00  77.50   0.50    1.12    --  108.40 -99.00   0.00   63
;
_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      0.0014641000
_diffrn_orient_matrix_UB_12      -0.0051206000
_diffrn_orient_matrix_UB_13      0.1047636000
_diffrn_orient_matrix_UB_21      -0.1275195000
_diffrn_orient_matrix_UB_22      -0.0117621000
_diffrn_orient_matrix_UB_23      -0.0513834000
_diffrn_orient_matrix_UB_31      0.0198013000
_diffrn_orient_matrix_UB_32      -0.0751475000
_diffrn_orient_matrix_UB_33      0.0008424000
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24181
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.001
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53389
_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_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.099
_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     426
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0563P)^2^+3.0827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5639
_reflns_number_total             6128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07949c3.cif
_cod_data_source_block           exp_8760_auto
_cod_depositor_comments
'Adding full bibliography for 1574113--1574118.cif.'
_cod_database_code               1574114
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.778
_reflns_odcompleteness_completeness 97.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C007(H007), C008(H008), C00A(H00A), C00D(H00D), C00F(H00F), C00H(H00H),
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F)
;
_shelx_res_checksum              21926
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.673