Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4
Yusuf, Tunde L.; Oladipo, Segun D.; Zamisa, Sizwe; Kumalo, Hezekiel M.; Lawal, Isiaka A.; Lawal, Monsurat M.; Mabuba, Nonhlangabezo; ACS Omega 6 (2021) 13704–13718; doi:10.1021/acsomega.1c00906

data_4518734
_publ_section_title
;
 Design of New Schiff-Base Copper(II) Complexes: Synthesis, Crystal
 Structures, DFT Study, and Binding Potency toward Cytochrome P450 3A4
;
_journal_issue                   21
_journal_name_full               'ACS Omega'
_journal_page_first              13704
_journal_page_last               13718
_journal_paper_doi               10.1021/acsomega.1c00906
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C26 H18 Cl2 Cu N2 O4'
_chemical_formula_sum            'C26 H18 Cl2 Cu N2 O4'
_chemical_formula_weight         556.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.518(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0280(9)
_cell_length_b                   14.7995(12)
_cell_length_c                   13.5238(10)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.33
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.39
_cell_volume                     2254.6(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.33
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.9073.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.209
_refine_diff_density_min         -3.651
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         29792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.1023
_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^)+190.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3183
_refine_ls_wR_factor_ref         0.3223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25292
_reflns_number_total             29792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c00906_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4518733--4518734.cif.'
_cod_database_code               4518734
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.421(10)
 0.579(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C16) = Uanis(C15) =
Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) = Uanis(C6) = Uanis(C5)
Uanis(O3) = Uanis(O1)
Uanis(N2) = Uanis(N1)
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C8) = Uanis(C9) = Uanis(C10) =
Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21) = Uanis(C26)
Uanis(O4) = Uanis(O2)
Uanis(C7) = Uanis(C20)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
4.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_shelx_res_checksum              10054
_shelx_hkl_checksum              37549
_olex2_submission_special_instructions 'No special instructions were received'