Unsymmetric Mono- and Dinuclear Platinum(IV) Complexes Featuring an Ethylene Glycol Moiety: Synthesis, Characterization, and Biological Activity.
Pichler, Verena; Heffeter, Petra; Valiahdi, Seied M.; Kowol, Christian R.; Egger, Alexander; Berger, Walter; Jakupec, Michael A.; Galanski, Markus; Keppler, Bernhard K.; Journal of medicinal chemistry 55 (2012) 11052–11061; doi:10.1021/jm301645g

data_1508520
_publ_section_title
;
 Unsymmetric Mono- and Dinuclear Platinum(IV) Complexes Featuring an
 Ethylene Glycol Moiety: Synthesis, Characterization, and Biological
 Activity.
;
_journal_issue                   24
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              11052
_journal_page_last               11061
_journal_paper_doi               10.1021/jm301645g
_journal_volume                  55
_journal_year                    2012
_chemical_formula_moiety         'C5 H17 Cl2 N2 O2 Pt, C2 F3 O2'
_chemical_formula_sum            'C7 H17 Cl2 F3 N2 O4 Pt'
_chemical_formula_weight         516.22
_chemical_name_systematic
; 
(OC-6-54)-Dichlorido(N,N-dimethyl-ethane-1,2-diamine)aquamethoxidoplatinum(IV)
trifluoroacetate 
;
_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                102.217(3)
_cell_angle_beta                 92.750(3)
_cell_angle_gamma                108.655(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1836(2)
_cell_length_b                   8.0658(3)
_cell_length_c                   15.5374(7)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.70
_cell_volume                     711.98(5)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28091
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    10.273
_exptl_absorpt_correction_T_max  0.4937
_exptl_absorpt_correction_T_min  0.2331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4122
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0235P)^2^+1.4035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                3880
_reflns_number_total             4122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm301645g_si_002.cif
_cod_data_source_block           VEPI
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1508520