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_7719684
_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 H36 Cu2 N5 O5 S Se, Cl O4, C H3 O, 1.25(H2 O) 
;
_chemical_formula_sum            'C36 H42.5 Cl Cu2 N5 O11.25 S Se'
_chemical_formula_weight         998.80
_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                108.0040(10)
_cell_angle_beta                 105.8680(10)
_cell_angle_gamma                99.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5206(7)
_cell_length_b                   13.5021(10)
_cell_length_c                   15.8176(11)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.28
_cell_volume                     1974.2(2)
_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 0.999
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43583
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.159
_diffrn_reflns_theta_min         1.444
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6676
_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    1.680
_exptl_crystal_description       plate
_exptl_crystal_F_000             1017
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.660
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         15050
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0520P)^2^+4.1467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10991
_reflns_number_total             15050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           Complex4
_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_original_formula_sum        'C36 H42.50 Cl Cu2 N5 O11.25 S Se'
_cod_database_code               7719684
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              90083
_shelx_hkl_checksum              32383