Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally active organometallic anticancer agents
Meier, Samuel M.; Hanif, Muhammad; Adhireksan, Zenita; Pichler, Verena; Novak, Maria; Jirkovsky, Elisabeth; Jakupec, Michael A.; Arion, Vladimir B.; Davey, Curt A.; Keppler, Bernhard K.; Hartinger, Christian G.; Chemical Science 4 (2013) 1837–; doi:10.1039/c3sc22294b

data_1514467
_publ_section_title
;
 Novel metal(ii) arene 2-pyridinecarbothioamides: a rationale to orally
 active organometallic anticancer agents
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1837
_journal_paper_doi               10.1039/c3sc22294b
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C22 H23 Cl F N2 Ru S, C3 H6 O, Cl'
_chemical_formula_sum            'C25 H29 Cl2 F N2 O Ru S'
_chemical_formula_weight         596.53
_chemical_name_systematic
;
[Chlorido(hapto^6^-p-cymene)(N-{4-fluorophenyl}-2-pyridinecarbothioamide)ruthenium(II)]
chloride
;
_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                 90.353(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0346(9)
_cell_length_b                   8.6278(5)
_cell_length_c                   22.7026(13)
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.53
_cell_volume                     2749.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44521
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4782
_reflns_number_total             7964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22294b.txt
_cod_data_source_block           elji079
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1514467