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_4072332
_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 H37 N3 O4 Os'
_chemical_formula_weight         681.82
_chemical_name_systematic
; 
(quinolin-8-olato-kappaN^1^,kappaO^8^)(1H-indazol-1-ide-kappaN^2^)
(1,2,3,4,5,6-hapto)-1-isopropyl-4-methylbenzene-osmium(II) 
trimethanol solvate 
;
_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                90.499(3)
_cell_angle_beta                 108.143(2)
_cell_angle_gamma                112.641(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4410(5)
_cell_length_b                   11.3821(5)
_cell_length_c                   13.4172(7)
_cell_measurement_temperature    100(2)
_cell_volume                     1383.35(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73439
_diffrn_reflns_theta_full        30.13
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    4.647
_exptl_absorpt_correction_T_max  0.3178
_exptl_absorpt_correction_T_min  0.3010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         8097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0134P)^2^+0.8831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0304
_reflns_number_gt                7747
_reflns_number_total             8097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800774t_si_003.cif
_cod_data_source_block           rasc080_5b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072332