Luminescent N-heterocyclic carbene Cu(I) complexes with N^O chelating ligands exhibit microsecond lifetimes and photocatalytic activity.
Chakraborty, Soumi; Mao, Erqian; Gray, Thomas G.; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2908–2918; doi:10.1039/d5dt02991k

data_7720170
_publ_section_title
;
 Luminescent N-heterocyclic carbene Cu(I) complexes with N^O chelating
 ligands exhibit microsecond lifetimes and photocatalytic activity.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2908
_journal_page_last               2918
_journal_paper_doi               10.1039/d5dt02991k
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C41.5 H51 Cu N3 O'
_chemical_formula_weight         671.39
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2026-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.896(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.363(3)
_cell_length_b                   16.665(4)
_cell_length_c                   30.030(7)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.28
_cell_volume                     7184(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.593
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         15862
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0602P)^2^+4.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12749
_reflns_number_total             15862
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02991k6.cif
_cod_data_source_block           Cu1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41.50 H51 Cu N3 O'
_cod_database_code               7720170
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              94696