Experimental and theoretical studies on piperidine-based heteroleptic Schiff base Ni(ii) and Cu(ii) complexes investigating DNA/protein binding and anticancer activities
Ari, Biman; Das, Manik; Mukherjee, Somali; Basak, Deblina; Bera, Analava; Biswas, Arunima; Kundu, Pronab; Brandao, Paola; Mondal, Shrabani; Samanta, Bidhan Chandra; Maity, Tithi; New Journal of Chemistry 49 (2025) 13446–13462; doi:10.1039/D5NJ02225H

data_7063888
_publ_section_title
;
 Experimental and theoretical studies on piperidine-based heteroleptic
 Schiff base Ni(ii) and Cu(ii) complexes investigating DNA/protein binding
 and anticancer activities
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13446
_journal_page_last               13462
_journal_paper_doi               10.1039/D5NJ02225H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C23 H24 Br Cu N4 O, Cl O4'
_chemical_formula_sum            'C23 H24 Br Cl Cu N4 O5'
_chemical_formula_weight         615.36
_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
_audit_creation_date             2024-06-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-09-14 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.359(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0506(11)
_cell_length_b                   16.3601(14)
_cell_length_c                   16.9891(15)
_cell_measurement_reflns_used    600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.901
_cell_measurement_theta_min      2.228
_cell_volume                     2473.5(4)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.1486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.901
_diffrn_reflns_theta_min         2.228
_exptl_absorpt_coefficient_mu    2.649
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?_exptl_absorpt_special_details
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.714
_exptl_transmission_factor_min   0.561
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         10518
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.2082
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3657
_reflns_number_total             10518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02225h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063888--7063889.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063888
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 O4A-Cl1 \\sim Cl1-O4B
 with sigma of 0.02
 O4B-Cl1 \\sim Cl1-O4A
 with sigma of 0.02
 C10-C11 \\sim C11-C12
 with sigma of 0.02
3. Others
 Sof(O4B)=1-FVAR(1)
 Sof(O4A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N2(H2), C9(H9)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C23(H23)
;
_shelx_res_checksum              95554
_olex2_submission_special_instructions 'No special instructions were received'