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_7044084
_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         'C23 H26 Cl2 N2 O2 Ru S'
_chemical_formula_sum            'C23 H26 Cl2 N2 O2 Ru S'
_chemical_formula_weight         566.49
_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                82.8800(10)
_cell_angle_beta                 86.4730(10)
_cell_angle_gamma                77.7850(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8652(2)
_cell_length_b                   10.1852(2)
_cell_length_c                   12.2154(3)
_cell_measurement_reflns_used    19305
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      1.681
_cell_volume                     1189.57(4)
_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      296(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1917
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19305
_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         25.999
_diffrn_reflns_theta_min         1.681
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.6139
_exptl_absorpt_correction_T_min  0.9106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       fragment
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.863
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       0.0058(11)
_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   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0571P)^2^+0.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4356
_reflns_number_total             4671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01801k2.cif
_cod_data_source_block           shelx
_cod_database_code               7044084
_shelxl_version_number           2014/6
_shelx_res_checksum              96397