Ligand substituent effect on the cytotoxicity activity of two new copper(ii) complexes bearing 8-hydroxyquinoline derivatives: validated by MTT assay and apoptosis in MCF-7 cancer cell line (human breast cancer)
Ali, Arif; Banerjee, Somesh; Kamaal, Saima; Usman, Mohammad; Das, Neeladrisingha; Afzal, Mohd; Alarifi, Abdullah; Sepay, Nayim; Roy, Partha; Ahmad, Musheer; RSC Advances 11 (2021) 14362–14373; doi:10.1039/D1RA00172H

data_7242667
_publ_section_title
;
 Ligand substituent effect on the cytotoxicity activity of two new
 copper(ii) complexes bearing 8-hydroxyquinoline derivatives: validated by
 MTT assay and apoptosis in MCF-7 cancer cell line (human breast cancer)
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              14362
_journal_page_last               14373
_journal_paper_doi               10.1039/D1RA00172H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C43 H32 Cu N3 O7, 2(H2 O), N O3'
_chemical_formula_sum            'C43 H36 Cu N4 O12'
_chemical_formula_weight         864.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc26hc8c
_audit_creation_date             2020-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-24 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                66.799(2)
_cell_angle_beta                 71.044(2)
_cell_angle_gamma                65.341(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6573(7)
_cell_length_b                   12.7849(8)
_cell_length_c                   15.4024(9)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.66
_cell_volume                     1881.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31042
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.9323.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5253
_exptl_crystal_description       block
_exptl_crystal_F_000             895.1575
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.6469
_refine_diff_density_min         -0.6896
_refine_diff_density_rms         0.0702
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.2774
_refine_ls_goodness_of_fit_ref   1.0623
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0623
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+2.2989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6083
_reflns_number_total             6608
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra00172h2.cif
_cod_data_source_block           complex2
_cod_database_code               7242667
_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 O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8c,H8d), O9(H9a,H9b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C33(H33), C32(H32), C31(H31), C10(H10),
 C11(H11), C12(H12), C41(H41), C40(H40), C39(H39), C38(H38), C6(H6a), C5(H5),
 C4(H4), C3(H3), C27(H27), C28(H28), C29(H29), C16(H16), C15(H15), C14(H14),
 C25(H25), C24(H24), C23(H23)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'