New Uses for Old Drugs: Attempts to Convert Quinolone Antibacterials into Potential Anticancer Agents Containing Ruthenium
Jakob Kljun; Ioannis Bratsos; Enzo Alessio; George Psomas; Urška Repnik; Miha Butinar; Boris Turk; Iztok Turel; Inorganic Chemistry 52 (2013) 9039–9052; doi:10.1021/ic401220x

data_4335643
_publ_contact_author_address
;
Faculty of Chemistry and Chemical Technology
University of Ljubljana
A\<sker\<ceva 5, P. O. Box 537
1000 Ljubljana
Slovenia
;
_publ_contact_author_email       jakob.kljun@fkkt.uni-lj.si
_publ_contact_author_name        'Jakob Kljun'
_publ_section_title
;
 New Uses for Old Drugs: Attempts to Convert Quinolone Antibacterials into
 Potential Anticancer Agents Containing Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9039
_journal_page_last               9052
_journal_paper_doi               10.1021/ic401220x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C20 H29 N2 O4 Ru S4, F6 P, 3(H2 O)'
_chemical_formula_sum            'C20 H35 F6 N2 O7 P Ru S4'
_chemical_formula_weight         789.78
_chemical_name_common
'nalidixicato(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate'
_chemical_name_systematic
'1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylato-\k^2^O,O)(dimethylsulfoxide-S)(1,4,7-trithiacyclononane-S,S',S'')ruthenium(II) hexafluorophosphate trihydrate'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2230(2)
_cell_length_b                   9.0751(2)
_cell_length_c                   40.322(2)
_cell_measurement_reflns_used    3805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      0.41
_cell_volume                     3009.01(18)
_computing_cell_refinement       'DENZO-SMN (Otwinovski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinovski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            6381
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_correction_T_min  0.8965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+2.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                5982
_reflns_number_total             6381
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401220x_si_002.cif
_cod_data_source_block           k1783
_cod_original_cell_volume        3009.03(18)
_cod_database_code               4335643