Structural Influences on the Oxidation and Anticancer Activities of Dicopper(II) Complexes Containing Different Selenium and Sulfur Ligands
Durigon, Daniele Cocco; Ribeiro, Ronny R.; Espindola-Moreno, Olivia; Leon, Ignacio; Poneti, Giordano; Bortoluzzi, Adailton J.; Peralta, Rosely; Dalton Transactions  (2025) –; doi:10.1039/D5DT01324K

data_7719682
_publ_section_title
;
 Structural Influences on the Oxidation and Anticancer Activities of
 Dicopper(II) Complexes Containing Different Selenium and Sulfur Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01324K
_journal_year                    2025
_chemical_formula_moiety
;
C35 H40 Cu2 N5 O5 S2, P F6, 2 (H2 O)
;
_chemical_formula_sum            'C35 H40 Cu2 F6 N5 O7 P S2'
_chemical_formula_weight         978.89
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-18 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.0500(10)
_cell_angle_beta                 86.0490(10)
_cell_angle_gamma                74.4140(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0535(7)
_cell_length_b                   16.0382(11)
_cell_length_c                   24.2436(16)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.41
_cell_volume                     4034.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0253
_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       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68614
_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         30.544
_diffrn_reflns_theta_min         0.862
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.296
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         24645
_refine_ls_number_restraints     395
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+13.7938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18880
_reflns_number_total             24645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7719682
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.927
_shelx_res_checksum              67471
_shelx_hkl_checksum              30875
_shelx_fab_checksum              29891