Synthesis, crystal structure, lipophilicity, antioxidant activity, binding interactions, and antibacterial activity against methicillin-resistant Staphylococcus aureus of a Ni(ii) Schiff base complex: combined theoretical and experimental approaches
Das, Arpita; Maity, Ribhu; Sarkar, Tuhin; Das, Priyanka; Brandao, Paula; Maity, Tithi; Sarkar, Keka; Samanta, Bidhan Chandra; New Journal of Chemistry 48 (2024) 10226–10238; doi:10.1039/D3NJ05150A

data_7063184
_publ_section_title
;
 Synthesis, crystal structure, lipophilicity, antioxidant activity,
 binding interactions, and antibacterial activity against
 methicillin-resistant Staphylococcus aureus of a Ni(ii) Schiff base
 complex: combined theoretical and experimental approaches
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10226
_journal_page_last               10238
_journal_paper_doi               10.1039/D3NJ05150A
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_sum            'C30 H24 Br4 N2 Ni O2'
_chemical_formula_weight         822.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-07 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.942(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0430(13)
_cell_length_b                   10.9134(10)
_cell_length_c                   10.1076(10)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.90
_cell_volume                     1380.9(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'photon 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10699
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.120
_diffrn_reflns_theta_min         2.476
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.522
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4182
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_description       Block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.470
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0529P)^2^+5.4860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.950
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                2697
_reflns_number_total             2948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05150a2.cif
_cod_data_source_block           f
_cod_depositor_comments          'Adding full bibliography for 7063184.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7063184
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.696
_shelx_res_checksum              80731