Ligand substituents modulate excited-state lifetime and energy-transfer reactivity in Cu(i) photosensitizers supported by salicylaldimine and isocyanide ligands.
Chakraborty, Soumi; Agyekum, Kianna; Kim, Dooyoung; Teets, Thomas S.; Chemical science 16 (2025) 22527–22535; doi:10.1039/d5sc07286g

data_1576083
_publ_section_title
;
 Ligand substituents modulate excited-state lifetime and energy-transfer
 reactivity in Cu(i) photosensitizers supported by salicylaldimine and
 isocyanide ligands.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              22527
_journal_page_last               22535
_journal_paper_doi               10.1039/d5sc07286g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C49 H57 Cu N2 O'
_chemical_formula_weight         753.50
_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
;
2025-05-23 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.426(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   13.6940(11)
_cell_length_c                   26.008(2)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.66
_cell_volume                     4130.5(6)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
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_diffrn_reflns_number            38976
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.194
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_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       needle
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.363
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_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0500P)^2^+2.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7049
_reflns_number_total             7523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07286g9.cif
_cod_data_source_block           Cu7
_cod_depositor_comments
'Adding full bibliography for 1576081--1576086.cif.'
_cod_original_cell_volume        4130.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576083
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_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              45762