Ru(II)-arene acylthioureas complexes: DNA/HSA-binding, anti-migration and cell death in a triple negative breast tumor cell line
Colina-Vegas, Legna; Luna, Liany; Plutin, Ana; Castellano, Eduardo; Cominetti, Marcia Regina; Batista, Alzir A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01801K

data_7044086
_publ_section_title
;
 Ru(II)-arene acylthioureas complexes: DNA/HSA-binding, anti-migration and
 cell death in a triple negative breast tumor cell line
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01801K
_journal_year                    2017
_chemical_formula_moiety         'C21 H24 Cl2 N2 O Ru S3'
_chemical_formula_sum            'C21 H24 Cl2 N2 O Ru S3'
_chemical_formula_weight         588.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-08-30 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.796(2)
_cell_angle_beta                 103.806(3)
_cell_angle_gamma                91.132(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0900(3)
_cell_length_b                   15.2550(6)
_cell_length_c                   16.3190(8)
_cell_measurement_reflns_used    20507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.59
_cell_volume                     2419.16(17)
_computing_cell_refinement       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4 Diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20507
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.584
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0804P)^2^+0.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6468
_reflns_number_total             9502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01801k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               7044086
_shelxl_version_number           2014/6
_shelx_res_checksum              53711