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_1514466
_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 H24 Cl N2 O Os S, Cl'
_chemical_formula_sum            'C22 H24 Cl2 N2 O Os S'
_chemical_formula_weight         625.59
_chemical_name_systematic
;
[Chlorido(hapto^6^-p-cymene)(N-{4-hydroxyphenyl}-2-pyridinecarbothioamide)osmium(II)]
chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.591(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4797(14)
_cell_length_b                   11.9305(11)
_cell_length_c                   13.1126(13)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.32
_cell_volume                     2239.8(4)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58244
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    6.041
_exptl_absorpt_correction_T_max  0.6436
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.703
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0160P)^2^+4.2522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                5265
_reflns_number_total             6623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22294b.txt
_cod_data_source_block           elji061b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514466