Synthesis and characterization of platinum(IV) anticancer drugs with functionalized aromatic carboxylate ligands: influence of the ligands on drug efficacies and uptake.
Ang, Wee Han; Pilet, Sébastien; Scopelliti, Rosario; Bussy, François; Juillerat-Jeanneret, Lucienne; Dyson, Paul J.; Journal of medicinal chemistry 48 (2005) 8060–8069; doi:10.1021/jm0506468

data_1506355
_publ_section_title
;
 Synthesis and characterization of platinum(IV) anticancer drugs with
 functionalized aromatic carboxylate ligands: influence of the ligands on
 drug efficacies and uptake.
;
_journal_issue                   25
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              8060
_journal_page_last               8069
_journal_paper_doi               10.1021/jm0506468
_journal_volume                  48
_journal_year                    2005
_chemical_formula_moiety         'C14 H16 C12 N2 O4 Pt, 2<C4 H8 O>'
_chemical_formula_sum            'C22 H32 Cl2 N2 O6 Pt'
_chemical_formula_weight         686.49
_chemical_name_systematic
; 
cis,cis,trans-diamminedichlorodibenzoylplatinum(IV) 
;
_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                 92.129(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7485(8)
_cell_length_b                   18.294(3)
_cell_length_c                   18.356(4)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      25.22765
_cell_measurement_theta_min      1.53345
_cell_volume                     2600.2(8)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'marresearch, mar345'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SiR 97 (Altomare, 1999)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'MAR345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15394
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    5.640
_exptl_absorpt_correction_T_max  0.6840
_exptl_absorpt_correction_T_min  0.2190
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.150
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+26.9878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                3364
_reflns_number_total             4426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm0506468si20050707_043425.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        2600.2(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1506355