Tuning of Redox Potentials for the Design of Ruthenium Anticancer Drugs - an Electrochemical Study of [trans-RuCl4L(DMSO)]- and [trans-RuCl4L2]- Complexes, where L = Imidazole, 1,2,4-Triazole, Indazole
Erwin Reisner; Vladimir B. Arion; M. Fátima C. Guedes da Silva; Roman Lichtenecker; Anna Eichinger; Bernhard K. Keppler; Vadim Yu. Kukushkin; Armando J.L. Pombeiro; Inorganic Chemistry 43 (2004) 7083–7093; doi:10.1021/ic049479c

data_4311949
_publ_section_title
;
 Tuning of Redox Potentials for the Design of Ruthenium Anticancer Drugs -
 an Electrochemical Study of [trans-RuCl4L(DMSO)]- and [trans-RuCl4L2]-
 Complexes, where L = Imidazole, 1,2,4-Triazole, Indazole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7083
_journal_page_last               7093
_journal_paper_doi               10.1021/ic049479c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C14 H12.5 Cl2 N4 Ru0.5'
_chemical_formula_weight         358.21
_chemical_name_systematic
; 
Indazolindazolium trans-tetrachloro(indazole)ruthenate(III) 
;
_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                92.78(3)
_cell_angle_beta                 102.57(3)
_cell_angle_gamma                104.75(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6020(10)
_cell_length_b                   9.962(2)
_cell_length_c                   11.671(2)
_cell_measurement_temperature    120(2)
_cell_volume                     720.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4053
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             361
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.014(2)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.1862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1983
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049479csi20040624_074927_4.cif
_cod_data_source_block           KP1019I(B3A)
_cod_original_cell_volume        720.1(2)
_cod_original_formula_sum        'C14 H12.50 Cl2 N4 Ru0.50'
_cod_database_code               4311949