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_7062820
_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_moiety         'C26 H20 Cu N5 S2, Cl O4, 0.5(O)'
_chemical_formula_sum            'C26 H20 Cl Cu N5 O4.5 S2'
_chemical_formula_weight         637.58
_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     iterative
_audit_creation_date             2022-01-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0470(5)
_cell_length_b                   12.7855(6)
_cell_length_c                   38.4549(14)
_cell_measurement_reflns_used    106980
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.353
_cell_measurement_theta_min      1.918
_cell_volume                     5387.6(4)
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            106980
_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         28.353
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    1.110
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       cube
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         13433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0528P)^2^+4.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9395
_reflns_number_total             13433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj06170h2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
Adding full bibliography for 7062815--7062821.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H40 Cl2 Cu2 N10 O9 S4'
_cod_original_formula_weight         1275.16
_cod_original_formula_moiety         '2(C26 H20 Cu N5 S2), 2(Cl O4), O'
_cod_original_formula_units_Z            4
_cod_database_code               7062820
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C40(H40A,H40B,H40C)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C29(H29), C4(H4), C8(H8), C38(H38), C41(H41), C27(H27),
 C28(H28), C15(H15), C24(H24), C1(H1), C42(H42), C50(H50), C35(H35), C48(H48),
 C49(H49), C26(H26), C17(H17), C43(H43), C9(H9), C25(H25), C22(H22), C3(H3),
 C2(H2), C12(H12), C52(H52), C51(H51), C23(H23), C11(H11), C36(H36), C37(H37),
 C16(H16), C10(H10)
;
_shelx_res_checksum              85113
_olex2_submission_special_instructions 'No special instructions were received'