Synthesis, characterization, biological evaluation, DFT and molecular docking studies of (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes
Waziri, Ibrahim; Masena, Hlonepho M.; Yusuf, Tunde L.; Coetzee, Louis-Charl C.; Adeyinka, Adedapo S.; Muller, Alfred J.; New Journal of Chemistry 47 (2023) 17853–17870; doi:10.1039/D3NJ02910G

data_7062729
_publ_section_title
;
 Synthesis, characterization, biological evaluation, DFT and molecular
 docking studies of
 (Z)-2-((2-bromo-4-chlorophenyl)imino)methyl)-4-chlorophenol and its
 Co(ii), Ni(ii), Cu(ii), and Zn(ii) complexes
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17853
_journal_page_last               17870
_journal_paper_doi               10.1039/D3NJ02910G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C13 H8 Br Cl2 N O'
_chemical_formula_sum            'C13 H8 Br Cl2 N O'
_chemical_formula_weight         345.023
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.068(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.367(3)
_cell_length_b                   3.9097(8)
_cell_length_c                   23.118(4)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.28
_cell_volume                     1298.6(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.9836
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.9915
_diffrn_reflns_Laue_measured_fraction_max 0.9836
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19851
_diffrn_reflns_point_group_measured_fraction_full 0.9915
_diffrn_reflns_point_group_measured_fraction_max 0.9836
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1485 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.4859.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             680.691
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.0006
_refine_diff_density_min         -0.8172
_refine_diff_density_rms         0.1462
_refine_ls_d_res_high            0.7595
_refine_ls_d_res_low             11.5589
_refine_ls_goodness_of_fit_ref   1.1092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1092
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+3.0720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                2010
_reflns_number_total             3056
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj02910g2.cif
_cod_data_source_block           22ibw_hl2_0ma_a
_cod_depositor_comments
;
Adding full bibliography for 7062729--7062731.cif.

2025-03-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H16 Br2 Cl4 N2 O2'
_cod_original_formula_weight         690.046
_cod_original_formula_moiety         '2(C13 H8 Br Cl2 N O)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1298.5(4)
_cod_database_code               7062729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1a), C7(H7), C4(H4), C9(H9), C5(H5), C10(H10), C12(H12)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'