DNA/HSA binding and anticancer properties of pendant acetate bearing mono-nuclear Ni(ii) and bridging acetate bearing di-nuclear Cu(ii) Schiff base complexes: an experimental and molecular docking study
Ari, Biman; Das, Manik; Brandao, Paola; Mukherjee, Somali; Jana, Atish Dipankar; Koley, Biplab; Laha, Soumik; Maidul Islam, Md.; Choudhuri, Indranil; Bhattacharya, Nandan; Samanta, Bidhan Chandra; Chattopadhyay, Nitin; Maity, Tithi; New Journal of Chemistry 47 (2023) 17881–17896; doi:10.1039/D3NJ02960C

data_7062698
_publ_section_title
;
 DNA/HSA binding and anticancer properties of pendant acetate bearing
 mono-nuclear Ni(ii) and bridging acetate bearing di-nuclear Cu(ii) Schiff
 base complexes: an experimental and molecular docking study
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17881
_journal_page_last               17896
_journal_paper_doi               10.1039/D3NJ02960C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C19 H22 N2 Ni O3, H2 O'
_chemical_formula_sum            'C19 H24 N2 Ni O4'
_chemical_formula_weight         403.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-25 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.766(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3032(11)
_cell_length_b                   10.1898(4)
_cell_length_c                   14.2632(6)
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.521
_cell_measurement_theta_min      2.7414
_cell_volume                     3651.9(3)
_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, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62455
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_min         2.157
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.849
_exptl_crystal_colour            'deep brown'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1696.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+3.9142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3728
_reflns_number_total             3962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02960c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7062698--7062699.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062698
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.958
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-H13
 0.99 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11)
3.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              30677
_olex2_submission_special_instructions 'No special instructions were received'