Synthesis, characterization and cytotoxicity studies of platinum(II) complexes with amino acid ligands in various coordination modes
Sangeeta Roy Chaudhuri; Goran N. Kaluderovic; Martin Bette; Jurgen Schmidt; Harry Schmidt; Reinhard Paschke; Dirk Steinborn; Inorganica Chimica Acta 394 (2013) 472–480; doi:10.1016/j.ica.2012.08.034

data_1512777
_publ_section_title
;
 Synthesis, characterization and cytotoxicity studies of platinum(II)
 complexes with amino acid ligands in various coordination modes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              472
_journal_page_last               480
_journal_paper_doi               10.1016/j.ica.2012.08.034
_journal_volume                  394
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C42 H42 N O2 P2 Pt, B F4'
_chemical_formula_sum            'C42 H42 B F4 N O2 P2 Pt'
_chemical_formula_weight         936.61
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.322(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7036(9)
_cell_length_b                   23.773(2)
_cell_length_c                   13.5624(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     3930.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'area detector'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35449
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_T_max  0.16180
_exptl_absorpt_correction_T_min  0.12631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         15350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                13222
_reflns_number_total             15350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-472-480.cif
_cod_data_source_block           c:\ipds3920
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1512777