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_1576432
_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         'C27 H18 Cu N4 O2'
_chemical_formula_sum            'C27 H18 Cu N4 O2'
_chemical_formula_weight         494.00
_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     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2pmykv
_audit_creation_date             2025-08-28
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_audit_update_record
;
2025-09-27 deposited with the CCDC.	2026-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.076(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.9830(12)
_cell_length_b                   10.4621(7)
_cell_length_c                   22.4265(12)
_cell_measurement_reflns_used    4457
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.53
_cell_volume                     4234.1(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Prospector APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80159
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1413 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.6720.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.333
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.698
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.1184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                4457
_reflns_number_total             8670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cy01283j2.cif
_cod_data_source_block           mo_cul2_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576432--1576433.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1576432