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_7242666
_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 H31 Cu N4 O5, N O3, 2(H2 O)'
_chemical_formula_sum            'C43 H35 Cu N5 O10'
_chemical_formula_weight         845.33
_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.cc26hc7b
_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                91.131(3)
_cell_angle_beta                 104.168(3)
_cell_angle_gamma                112.006(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1425(10)
_cell_length_b                   12.3552(11)
_cell_length_c                   15.2616(14)
_cell_measurement_reflns_used    1817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      3.07
_cell_volume                     1874.1(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_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  0.0802
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29492
_diffrn_reflns_theta_full        25.0491
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9207.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.4979
_exptl_crystal_description       block
_exptl_crystal_F_000             875.1160
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.9821
_refine_diff_density_min         -0.9795
_refine_diff_density_rms         0.1432
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             6.8652
_refine_ls_goodness_of_fit_ref   1.1383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    65
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1383
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0946P)^2^+1.4374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4609
_reflns_number_total             6630
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra00172h2.cif
_cod_data_source_block           complex1
_cod_database_code               7242666
_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:
 O6(H6a,H6b,O7,H7a,H7b)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C36(H36a,H36b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C38(H38),
 C39(H39), C40(H40), C41(H41)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'