Synthesis, Characterization, and Cytotoxic Activity of Novel Potentially pH-Sensitive Nonclassical Platinum(II) Complexes Featuring 1,3-Dihydroxyacetone Oxime Ligands
Yulia Yu. Scaffidi-Domianello; Anton A. Legin; Michael A. Jakupec; Vladimir B. Arion; Vadim Yu. Kukushkin; Markus Galanski; Bernhard K. Keppler; Inorganic Chemistry 50 (2011) 10673–10681; doi:10.1021/ic2010612

data_4326596
_publ_section_title
;
 Synthesis, Characterization, and Cytotoxic Activity of Novel Potentially
 pH-Sensitive Nonclassical Platinum(II) Complexes Featuring
 1,3-Dihydroxyacetone Oxime Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10673
_journal_page_last               10681
_journal_paper_doi               10.1021/ic2010612
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C9 H19 N3 O3 Pt, 2(H2 O)'
_chemical_formula_sum            'C9 H23 N3 O5 Pt'
_chemical_formula_weight         448.39
_chemical_name_systematic
; 
(SP-4-3)-{(1R,2R)-cyclohexane-1,2-diamine}(3-hydroxy-2-
(oxidoimino)propan-1-olato-kappa^2^N,O)platinum(II) 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.3783(15)
_cell_length_b                   8.3748(19)
_cell_length_c                   22.125(5)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.94
_cell_measurement_theta_min      2.91
_cell_volume                     1367.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.2011
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    10.281
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.1047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.677
_refine_diff_density_min         -2.056
_refine_diff_density_rms         0.281
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       0.0123(9)
_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   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                1845
_reflns_number_total             2330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2010612_si_002.cif
_cod_data_source_block           yusc105
_cod_database_code               4326596