Water-Soluble Mixed-Ligand Ruthenium(II) and Osmium(II) Arene Complexes with High Antiproliferative Activity
Schuecker, Raffael; John, Roland O.; Jakupec, Michael A.; Arion, Vladimir B.; Keppler, Bernhard K.; Organometallics 27 (2008) 6587–; doi:10.1021/om800774t

data_4072334
_publ_section_title
;
 Water-Soluble Mixed-Ligand Ruthenium(II) and Osmium(II) Arene Complexes
 with High Antiproliferative Activity
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6587
_journal_paper_doi               10.1021/om800774t
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C29 H31 F3 N3 O4.5 Ru S'
_chemical_formula_weight         683.70
_chemical_name_systematic
; 
(1H-benzimidazole-kappaN^3^)(quinolin-8-olato-kappaN^1^,
kappaO^8^)(1,2,3,4,5,6-hapto)-1-isopropyl-4-methylbenzene-
ruthenium(II) trifluoromethanesulfonate diethyl ether
solvate 
;
_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                 115.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.878(4)
_cell_length_b                   22.441(4)
_cell_length_c                   14.179(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5690(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16893
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0385P)^2^+6.5628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                7147
_reflns_number_total             8641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800774t_si_003.cif
_cod_data_source_block           rojo007_7a
_cod_original_cell_volume        5690.2(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C29 H31 F3 N3 O4.50 Ru S'
_cod_database_code               4072334