Synthesis, Characterization, and in Vitro Evaluation of a Potentially Selective Anticancer, Mixed-Metal [Ruthenium(III)-Platinum(II)] Trinuclear Complex
Amnon Herman; Joseph M. Tanski; Michael F. Tibbetts; Craig M. Anderson; Inorganic Chemistry 47 (2008) 274–280; doi:10.1021/ic062419h

data_4303946
_publ_section_title
;
Synthesis, Characterization, and in Vitro Evaluation of a Potentially
Selective Anticancer, Mixed-Metal [Ruthenium(III)-Platinum(II)]
Trinuclear Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              274
_journal_page_last               280
_journal_paper_doi               10.1021/ic062419h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C66 H72 Cl10 N4 O4 P2 Pt Ru2 S2'
_chemical_formula_weight         1863.07
_chemical_name_systematic
;
 ?
;
_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                76.9810(10)
_cell_angle_beta                 73.2570(10)
_cell_angle_gamma                84.7990(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6756(7)
_cell_length_b                   15.3198(7)
_cell_length_c                   17.0886(8)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.45
_cell_volume                     3583.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42414
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.9056
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The unit cell contains four molecule of acetone.
Two refined normally. The other 2 are disordered
and have been treated as a diffuse contribution to the
overall scattering without specific atom postions
by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                12071
_reflns_number_total             16490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062419h-file003.cif
_cod_data_source_block           ru2pttpp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4303946