From Pyrone to Thiopyrone Ligands−Rendering Maltol-Derived Ruthenium(II)−Arene Complexes That Are Anticancer Active in Vitro
Kandioller, Wolfgang; Hartinger, Christian G.; Nazarov, Alexey A.; Kuznetsov, Maxim L.; John, Roland O.; Bartel, Caroline; Jakupec, Michael A.; Arion, Vladimir B.; Keppler, Bernhard K.; Organometallics 28 (2009) 4249–; doi:10.1021/om900483t

data_4069889
_publ_section_title
;
 From Pyrone to Thiopyrone Ligands&#x2212;Rendering Maltol-Derived
 Ruthenium(II)&#x2212;Arene Complexes That Are Anticancer Active in Vitro
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4249
_journal_paper_doi               10.1021/om900483t
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C16 H19 Cl O2 Ru S'
_chemical_formula_sum            'C16 H19 Cl O2 Ru S'
_chemical_formula_weight         411.89
_chemical_name_systematic
; 
Chlorido[2-methyl-3-(oxo-kappaO)-pyran-4-(1H)-thionato-kappaS]
(hapto^6^-p-cymene)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 99.7690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3191(2)
_cell_length_b                   14.8407(4)
_cell_length_c                   12.9576(3)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.64
_cell_measurement_theta_min      3.01
_cell_volume                     1576.56(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       w-scan
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37827
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0165P)^2^+1.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0432
_reflns_number_gt                4180
_reflns_number_total             4622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900483t_si_002.cif
_cod_data_source_block           WOKA090
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4069889