Anticancer Activity and DNA Binding of a Bifunctional Ru(II) Arene Aqua-Complex with the 2,4-Diamino-6-(2-pyridyl)-1,3,5-triazine Ligand
Natalia Busto; Jesús Valladolid; Marta Martínez-Alonso; Héctor J. Lozano; Félix A. Jalón; Blanca R. Manzano; A. M. Rodríguez; M. Carmen Carrión; Tarita Biver; José M. Leal; Gustavo Espino; Begoña García; Inorganic Chemistry 52 (2013) 9962–9974; doi:10.1021/ic401197a

data_4335861
_publ_contact_author
;                                                                               
     'Espino, G.'                                     
      Departamento de Quimica 
      Facultad de Ciencias
      Universidad de Burgos
      Plaza Misael Banuelos s.n 
      09001, Burgos 
;
_publ_contact_author_email       gespino@ubu.es
_publ_contact_author_phone       '+34 926295300'
_publ_section_title
;
 Anticancer Activity and DNA Binding of a Bifunctional Ru(II) Arene
 Aqua-Complex with the 2,4-Diamino-6-(2-pyridyl)-1,3,5-triazine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9962
_journal_page_last               9974
_journal_paper_doi               10.1021/ic401197a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H22 Cl N6 Ru, F6 P, 0.5(H2 O)'
_chemical_formula_sum            'C18 H23 Cl F6 N6 O0.5 P Ru'
_chemical_formula_weight         612.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.951(3)
_cell_angle_beta                 94.387(3)
_cell_angle_gamma                96.803(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9200(18)
_cell_length_b                   11.003(2)
_cell_length_c                   12.044(2)
_cell_measurement_reflns_used    3040
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.893
_cell_measurement_theta_min      2.307
_cell_volume                     1168.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+4.1616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                3422
_reflns_number_total             4084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401197a_si_001_2.cif
_cod_data_source_block           ge_33
_cod_original_formula_sum        'C18 H23 Cl F6 N6 O0.50 P Ru'
_cod_database_code               4335861