Exploring the BSA- and DNA-binding, cytotoxicity, and cell cycle evaluation of ternary copper(II)/diimine complexes with <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-benzoylthiourea as promising metallodrug candidates.
Gonçalves, Guilherme R; Teixeira, Tamara; Bezerra, Daniel P.; Soares, Milena B. P.; Silva, Valdenizia R.; Santos, Luciano de S; Batista, Alzir A.; Oliveira, Katia M.; Correa, Rodrigo S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12951–12961; doi:10.1039/d4dt01152j

data_7716143
_publ_section_title
;
 Exploring the BSA- and DNA-binding, cytotoxicity, and cell cycle
 evaluation of ternary copper(II)/diimine complexes with
 <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-benzoylthiourea as promising
 metallodrug candidates.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12951
_journal_page_last               12961
_journal_paper_doi               10.1039/d4dt01152j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         ' C34 H27 Cu N5 O4 S'
_chemical_formula_sum            'C34 H27 Cu N5 O4 S'
_chemical_formula_weight         665.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-04-09T14:00:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-04-15 deposited with the CCDC.	2024-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.906(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4463(5)
_cell_length_b                   9.6553(2)
_cell_length_c                   21.3098(6)
_cell_measurement_reflns_used    65891
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.737
_cell_measurement_wavelength     0.71073
_cell_volume                     3040.77(15)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0121513000
_diffrn_orient_matrix_UB_12      -0.0056291000
_diffrn_orient_matrix_UB_13      0.0220187000
_diffrn_orient_matrix_UB_21      0.0333109000
_diffrn_orient_matrix_UB_22      -0.0229508000
_diffrn_orient_matrix_UB_23      0.0031956000
_diffrn_orient_matrix_UB_31      0.0357314000
_diffrn_orient_matrix_UB_32      0.0194374000
_diffrn_orient_matrix_UB_33      0.0101321000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+2.4230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.108
_reflns_Friedel_coverage         0
_reflns_number_gt                5258
_reflns_number_total             6695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01152j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_colour_primary' value 'Green' was changed
to 'green' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716143--7716144.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716143
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              42004