Is the Reactivity of M(II)-Arene Complexes of 3-Hydroxy-2(1H)-pyridones to Biomolecules the Anticancer Activity Determining Parameter?
Muhammad Hanif; Helena Henke; Samuel M. Meier; Sanela Martic; Mahmoud Labib; Wolfgang Kandioller; Michael A. Jakupec; Vladimir B. Arion; Heinz-Bernhard Kraatz; Bernhard K. Keppler; Christian G. Hartinger; Inorganic Chemistry 49 (2010) 7953–7963; doi:10.1021/ic1009785

data_4316409
_publ_section_title
;
 Is the Reactivity of M(II)-Arene Complexes of 3-Hydroxy-2(1H)-pyridones
 to Biomolecules the Anticancer Activity Determining Parameter?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7953
_journal_page_last               7963
_journal_paper_doi               10.1021/ic1009785
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H33 N6 O5 Ru, C F3 O3 S'
_chemical_formula_sum            'C27 H33 F3 N6 O8 Ru S'
_chemical_formula_weight         759.72
_chemical_name_systematic
; 
(hapta^6^-p-cymene)-{N-[(ethoxycarbonyl)methyl]-
-3-hydroxy-2-(1H)-pyridone-(9-ethylguanine)ruthenium(II)
trifluoromethanesulfonate 
;
_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                75.487(3)
_cell_angle_beta                 63.316(2)
_cell_angle_gamma                86.116(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6654(5)
_cell_length_b                   12.5639(9)
_cell_length_c                   12.6860(7)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.64
_cell_volume                     1606.11(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54176
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9410
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0421P)^2^+1.6583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                7767
_reflns_number_total             9410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009785_si_002_3.cif
_cod_data_source_block           hehe009a
_cod_original_cell_volume        1606.11(16)
_cod_database_code               4316409