Comparative study of the peroxidase-like activity of copper(ii) complexes with N<sub>4</sub> and N<sub>2</sub>O<sub>2</sub> coordination environments. Application to the oxidation of phenol at moderate temperature.
Ferreyra, Joaquín; Palopoli, Claudia; Pellegri, Nora; Terrestre, Gustavo; Signorella, Sandra R.; RSC advances 16 (2025) 220–230; doi:10.1039/d5ra08195e

data_7251722
_publ_section_title
;
 Comparative study of the peroxidase-like activity of copper(ii) complexes
 with N<sub>4</sub> and N<sub>2</sub>O<sub>2</sub> coordination
 environments. Application to the oxidation of phenol at moderate
 temperature.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              220
_journal_page_last               230
_journal_paper_doi               10.1039/d5ra08195e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Cl Cu N4, Cl O4'
_chemical_formula_sum            'C24 H16 Cl2 Cu N4 O4'
_chemical_formula_weight         558.85
_chemical_name_systematic
'Chloro-bis(1,10-phenanthroline)-copper(ii) perchlorate'
_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     intrinsic-phasing
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-10-15 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6618(7)
_cell_length_b                   11.2248(6)
_cell_length_c                   17.2213(10)
_cell_measurement_reflns_used    5130
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.50
_cell_volume                     2278.6(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'APEX4 v2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT, VERSION 2018/2'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Quest ECO Photon II CPAD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         2.506
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0633P)^2^+4.6778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3120
_reflns_number_total             4174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra08195e2.cif
_cod_data_source_block           JF28_DMF_BORATO_B_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251722
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.760
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              61654