Structural influences on the oxidation and anticancer activities of dicopper(II) complexes containing different selenium and sulfur ligands.
Durigon, Daniele C.; Ribeiro, Ronny R.; Espindola-Moreno, Olivia; León, Ignacio E; Poneti, Giordano; Bortoluzzi, Adailton J.; Peralta, Rosely A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 17495–17506; doi:10.1039/d5dt01324k

data_7719686
_publ_section_title
;
 Structural influences on the oxidation and anticancer activities of
 dicopper(II) complexes containing different selenium and sulfur ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17495
_journal_page_last               17506
_journal_paper_doi               10.1039/d5dt01324k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
;
C35 H35 Br Cu2 N5 O5 S2, Cl O4, C H4 O, H2 O
;
_chemical_formula_sum            'C36 H41 Br Cl Cu2 N5 O11 S2'
_chemical_formula_weight         1026.30
_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   mixed
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                107.871(2)
_cell_angle_beta                 107.7370(10)
_cell_angle_gamma                99.341(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6135(8)
_cell_length_b                   13.3125(10)
_cell_length_c                   15.8655(12)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.60
_cell_volume                     1949.5(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.660
_diffrn_reflns_theta_min         1.456
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5796
_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    1.748
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         12029
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0271P)^2^+5.2108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9731
_reflns_number_total             12029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex3
_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 

 Adding full bibliography for 7719682--7719686.cif.
;
_cod_database_code               7719686
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.452
_shelx_estimated_absorpt_t_max   0.676
_shelx_res_checksum              11441
_shelx_hkl_checksum              2474