Monomer–Dimer Divergent Behavior toward DNA in a Half-Sandwich Ruthenium(II) Aqua Complex. Antiproliferative Biphasic Activity
Busto, Natalia; Martínez-Alonso, Marta; Leal, José M.; Rodríguez, Ana M.; Domínguez, Fernando; Acuña, M Isabel; Espino, Gustavo; García, Begoña; Organometallics 34 (2015) 319–; doi:10.1021/om5011275

data_4085174
_publ_section_title
;
 Monomer--Dimer Divergent Behavior toward DNA in a Half-Sandwich
 Ruthenium(II) Aqua Complex. Antiproliferative Biphasic Activity
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              319
_journal_paper_doi               10.1021/om5011275
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C22 H25 N3 O Ru, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C24 H27 F6 N3 O8 Ru S2'
_chemical_formula_weight         764.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.168(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4783(11)
_cell_length_b                   32.077(4)
_cell_length_c                   10.0286(12)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.246
_cell_volume                     3041.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5336
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1212P)^2^+0.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                3585
_reflns_number_total             5336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5011275_si_002.cif
_cod_data_source_block           '[2c](TfO)2.H20'
_cod_depositor_comments
'Adding full bibliography for 4085173--4085174.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085174