Physicochemical Studies and Anticancer Potency of Ruthenium η-p-Cymene Complexes Containing Antibacterial Quinolones.
Kljun, Jakob; Bytzek, Anna K.; Kandioller, Wolfgang; Bartel, Caroline; Jakupec, Michael A.; Hartinger, Christian G.; Keppler, Bernhard K.; Turel, Iztok; Organometallics 30 (2011) 2506–2512; doi:10.1021/om101180c

data_4064205
_publ_section_title
;
 Physicochemical Studies and Anticancer Potency of Ruthenium \h-p-Cymene
 Complexes Containing Antibacterial Quinolones.
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2506
_journal_page_last               2512
_journal_paper_doi               10.1021/om101180c
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C22 H25 Cl N2 O3 Ru, C7 H8'
_chemical_formula_sum            'C29 H33 Cl N2 O3 Ru'
_chemical_formula_weight         594.09
_chemical_name_common
;
[Chlorido(\h^6^-p-cymene)(nalidixicato-\k^2^O,O)ruthenium(II)] toluene solvate
;
_chemical_name_systematic
;
[Chlorido(\h^6^-p-ispropyltoluene)(1-ethyl-7-methyl-4-oxo-[1,8]naphthyridine-3-carboxylato-\k^2^O,O)ruthenium(II)] toluene solvate
;
_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                 97.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6517(3)
_cell_length_b                   9.5094(2)
_cell_length_c                   23.2404(4)
_cell_measurement_reflns_used    6639
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2771.82(10)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12213
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0360P)^2^+1.4874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4141
_reflns_number_total             6317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101180c_si_002.cif
_cod_data_source_block           k1443
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4064205