Copper(ii) complexes of the CuN4S core: selective cytotoxicity to cancerous cells, ROS generation and induction of apoptosis
Malakar, Kakoli; Selvakumaran, Balasubramaniam; Murali, Mariappan; Arul Prakash, Pitchan; Sangeetha, Somasundaram; Sohtun, Winaki P.; Jaabir, Mohamed Sultan Mohamed; Velusamy, Marappan; New Journal of Chemistry 47 (2023) 20070–20087; doi:10.1039/D2NJ06170H

data_7062816
_publ_section_title
;
 Copper(ii) complexes of the CuN4S core: selective cytotoxicity to
 cancerous cells, ROS generation and induction of apoptosis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20070
_journal_page_last               20087
_journal_paper_doi               10.1039/D2NJ06170H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C23 H21 Cl Cu N6 O4 S2'
_chemical_formula_weight         608.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.374(13)
_cell_angle_beta                 69.379(12)
_cell_angle_gamma                84.417(13)
_cell_formula_units_Z            2
_cell_length_a                   9.728(12)
_cell_length_b                   11.627(14)
_cell_length_c                   12.805(15)
_cell_measurement_reflns_used    36653
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.792
_cell_measurement_theta_min      2.236
_cell_volume                     1322(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1890
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36653
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.792
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    1.126
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       needls
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0082(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2950
_reflns_number_total             6119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06170h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062815--7062821.cif.'
_cod_database_code               7062816
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99896