Reactions of Potent Antitumor Complex trans-[RuIIICl4(indazole)2]- with a DNA-Relevant Nucleobase and Thioethers: Insight into Biological Action
Alexander Egger; Vladimir B. Arion; Erwin Reisner; Berta Cebrián-Losantos; Sergiu Shova; Günter Trettenhahn; Bernhard K. Keppler; Inorganic Chemistry 44 (2005) 122–132; doi:10.1021/ic048967h

data_4308347
_publ_section_title
;
Reactions of Potent Antitumor Complex trans-[RuIIICl4(indazole)2]- with a
DNA-Relevant Nucleobase and Thioethers: Insight into Biological Action
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              122
_journal_page_last               132
_journal_paper_doi               10.1021/ic048967h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18 H24 Cl2 N4 Ru S2'
_chemical_formula_weight         532.50
_chemical_name_systematic
; 
trans,trans,trans-[Diichlorobis(indazole)bis(dimethyl sulphide)
ruthenium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.725(3)
_cell_length_b                   9.883(2)
_cell_length_c                   14.080(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2137.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3486
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0461P)^2^+8.8622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                1555
_reflns_number_total             1806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048967hsi20040730_115639.cif
_cod_data_source_block           Aleg78
_cod_original_cell_volume        2137.2(7)
_cod_database_code               4308347