Novel di- and tetracarboxylatoplatinum(IV) complexes. Synthesis, characterization, cytotoxic activity, and DNA platination.
Reithofer, Michael R.; Valiahdi, Seied M.; Jakupec, Michael A.; Arion, Vladimir B.; Egger, Alexander; Galanski, Markus; Keppler, Bernhard K.; Journal of medicinal chemistry 50 (2007) 6692–6699; doi:10.1021/jm070897b

data_1505036
_publ_section_title
;
 Novel di- and tetracarboxylatoplatinum(IV) complexes. Synthesis,
 characterization, cytotoxic activity, and DNA platination.
;
_journal_issue                   26
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              6692
_journal_page_last               6699
_journal_paper_doi               10.1021/jm070897b
_journal_volume                  50
_journal_year                    2007
_chemical_formula_sum            'C12 H26 Cl2 N2 O9 Pt'
_chemical_formula_weight         608.34
_chemical_name_systematic
; 
(OC-6-33)-Diamminebis(3-carboxypropanoato)dichloroplatinum(IV)
diethyl ether solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5231(10)
_cell_length_b                   10.6395(4)
_cell_length_c                   8.1822(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2047.79(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            87997
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    7.157
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.3939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+8.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3843
_reflns_number_total             4013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm070897b-file003.cif
_cod_data_source_block           MIRE121
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               1505036