A Novel Class of Bis- and Tris-Chelate Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential Anticancer Prodrugs.
Varbanov, Hristo P.; Göschl, Simone; Heffeter, Petra; Theiner, Sarah; Roller, Alexander; Jensen, Frank; Jakupec, Michael A.; Berger, Walter; Galanski, Markus; Keppler, Bernhard K.; Journal of medicinal chemistry 57 (2014) 6751–6764; doi:10.1021/jm500791c

data_1517246
_publ_section_title
;
 A Novel Class of Bis- and Tris-Chelate
 Diam(m)inebis(dicarboxylato)platinum(IV) Complexes as Potential
 Anticancer Prodrugs.
;
_journal_issue                   15
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              6751
_journal_page_last               6764
_journal_paper_doi               10.1021/jm500791c
_journal_volume                  57
_journal_year                    2014
_chemical_formula_moiety         'C10 H16, N2 O8 Pt, C3 H7 N O, C3 H6 O, H2 O'
_chemical_formula_sum            'C16 H31 N3 O11 Pt'
_chemical_formula_weight         636.53
_chemical_name_systematic
; 
(OC-6-22)-ethane-1,2-diamine(3-methylmalonato)platinum(IV) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.8410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8623(4)
_cell_length_b                   8.6180(2)
_cell_length_c                   18.7397(5)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.61
_cell_volume                     2217.81(10)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32861
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    6.388
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+2.8381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                5529
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jm500791c_si_002.cif
_cod_data_source_block           hrva094
_cod_depositor_comments
'Adding full bibliography for 1517245--1517246.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1517246