Copper(ii)-flavonolate complexes of sterically hindering 3N ligands as enzyme-substrate models for copper(ii) quercetin 2,4-dioxygenase: experimental and computational study on the dioxygenation reactivity
Ajaykamal, Tamilarasan; Bharadwaj, Vishnubhotla V. Sai Siva; Köckerling, Martin; Vadivelu, Prabha; Palaniandavar, Mallayan; New Journal of Chemistry 49 (2025) 12861–12874; doi:10.1039/D4NJ05389C

data_7063878
_publ_section_title
;
 Copper(ii)-flavonolate complexes of sterically hindering 3N ligands as
 enzyme-substrate models for copper(ii) quercetin 2,4-dioxygenase:
 experimental and computational study on the dioxygenation reactivity
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12861
_journal_page_last               12874
_journal_paper_doi               10.1039/D4NJ05389C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '(C28 H30 Cu N3 O3 1+), (O4 Cl 1-)'
_chemical_formula_sum            'C28 H30 Cl Cu N3 O7'
_chemical_formula_weight         619.54
_chemical_name_systematic
'(4-oxo-2-phenyl-4H-chromen-3-olate)-(1-methyl-4-((6-methylpyridin-2-yl)methyl)-1,4-diazepane)-copper(II) perchlorate'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             july-9-2022
_audit_creation_method           'ciftab-2016 (M. K\"ockerling, 2016)'
_audit_update_record
;
2022-07-09 deposited with the CCDC.	2025-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.908(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8840(6)
_cell_length_b                   15.2319(8)
_cell_length_c                   15.1533(7)
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.324
_cell_measurement_theta_min      2.674
_cell_volume                     2718.6(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_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_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            84903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    none
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.74620
_exptl_transmission_factor_min   0.70000
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0681P)^2^+7.8244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5383
_reflns_number_total             7230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj05389c2.cif
_cod_data_source_block           Cu3N6Pyfla
_cod_depositor_comments          'Adding full bibliography for 7063878.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063878
_shelx_estimated_absorpt_t_min   0.903
_shelx_estimated_absorpt_t_max   0.928
_shelxl_version_number           2014-1
_shelx_res_checksum              12995