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_4308349
_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            'C21 H24.5 Cl3 N9 O2 Ru'
_chemical_formula_weight         642.42
_chemical_name_systematic
; 
mer-[Trichlorobis(indazole)(9-methyladenine)ruthenium(III)].1.1H2O
.0.9CH3OH
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.834(3)
_cell_length_b                   9.763(2)
_cell_length_c                   18.102(4)
_cell_measurement_temperature    120(2)
_cell_volume                     2579.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         3702
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          1.769
_refine_ls_shift/su_mean         0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+4.6995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                3331
_reflns_number_total             3702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048967hsi20040730_115735.cif
_cod_data_source_block           Bece025s
_cod_original_cell_volume        2579.1(9)
_cod_original_formula_sum        'C21 H24.50 Cl3 N9 O2 Ru'
_cod_database_code               4308349