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_7063889
_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         'C32 H46 Br2 N12 Ni2 O4'
_chemical_formula_sum            'C32 H46 Br2 N12 Ni2 O4'
_chemical_formula_weight         939.99
_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
_audit_creation_date             2024-06-10
_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                 90.147(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6529(7)
_cell_length_b                   21.2436(13)
_cell_length_c                   8.6654(6)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      28.290
_cell_measurement_theta_min      2.139
_cell_volume                     1961.0(2)
_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  'SHELXL  (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            49783
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.290
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    3.050
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0079(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0331P)^2^+1.3778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4408
_reflns_number_total             4836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02225h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063888--7063889.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063889
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.521
_shelx_estimated_absorpt_t_min   0.365
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2.a Everything fixed:
 H5
2.b Ternary CH refined with riding coordinates:
 C9(H9)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.d Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
2.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5A), C7(H7), C14(H14)
;
_shelx_res_checksum              76097
_olex2_submission_special_instructions 'No special instructions were received'