Photo-mediated aromatic C–H activation by Cu(ii)-amido-quinoline complexes
Choudhary, Rachana; Dogra, Kritika; Monika,; Dhar, Basab Bijayi; Catalysis Science & Technology 16 (2026) 1610–1621; doi:10.1039/D5CY01283J

data_1576433
_publ_section_title
;
 Photo-mediated aromatic C--H activation by Cu(ii)-amido-quinoline
 complexes
;
_journal_issue                   5
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1610
_journal_page_last               1621
_journal_paper_doi               10.1039/D5CY01283J
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C25 H22 Cu N4 O2, H2 O'
_chemical_formula_sum            'C25 H24 Cu N4 O3'
_chemical_formula_weight         492.02
_chemical_name_systematic        CuL3
_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   mixed
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2p4xlc
_audit_creation_date             2025-07-31
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.26(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.507(11)
_cell_length_b                   13.173(15)
_cell_length_c                   12.659(16)
_cell_measurement_reflns_used    4575
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.13
_cell_volume                     2223(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         2.173
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       needle
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       'SOLVENT DIFFUSION'
_exptl_crystal_recrystallization_method EVAPORATION
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+3.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3288
_reflns_number_total             4554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cy01283j2.cif
_cod_data_source_block           q_a_a
_cod_depositor_comments
'Adding full bibliography for 1576432--1576433.cif.'
_cod_database_code               1576433
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.630
_shelx_estimated_absorpt_t_min   0.630
_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, All O(H,H) groups
2.a Free rotating group:
 O(HA,HB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C1C(H1C),
 C1F(H1F), C21(H21)
2.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC)
;
_shelx_res_checksum              86721
_olex2_exptl_crystal_mounting_method SINGLE
_olex2_submission_original_sample_id CuL3
_olex2_submission_special_instructions 'No special instructions were received'