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_4064206
_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 H23 Cl N2 O5 Ru, H2 O'
_chemical_formula_sum            'C22 H25 Cl N2 O6 Ru'
_chemical_formula_weight         549.96
_chemical_name_common
;
[Chlorido(\h^2^-p-cymene)(cinoxacinato-\k^2^O,O)ruthenium(II)] hydrate
;
_chemical_name_systematic
;
[Chlorido(\h^6^-p-ispropyltoluene)(1-ethyl-4-oxo-1,4-dihydro-
[1,3]dioxolo[4,5-g]cinnoline-3-carboxylato-\k^2^O,O)ruthenium(II)] hydrate
;
_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                73.8780(10)
_cell_angle_beta                 79.5470(10)
_cell_angle_gamma                76.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1782(2)
_cell_length_b                   9.2246(2)
_cell_length_c                   16.1067(4)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1264.61(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9952
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.658
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0727P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                4964
_reflns_number_total             5725
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om101180c_si_002.cif
_cod_data_source_block           k1489
_cod_database_code               4064206