Anticancer C,N-Cycloplatinated(II) Complexes Containing Fluorinated Phosphine Ligands: Synthesis, Structural Characterization, and Biological Activity
Natalia Cutillas; Alexandra Martínez; Gorakh S. Yellol; Venancio Rodríguez; Ana Zamora; Mónica Pedreño; Antonio Donaire; Christoph Janiak; José Ruiz; Inorganic Chemistry 52 (2013) 13529–13535; doi:10.1021/ic401973k

data_4336841
_publ_section_title
;
 Anticancer C,N-Cycloplatinated(II) Complexes Containing Fluorinated
 Phosphine Ligands: Synthesis, Structural Characterization, and Biological
 Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13529
_journal_page_last               13535
_journal_paper_doi               10.1021/ic401973k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H24 Cl F9 N P Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H28 Cl5 F9 N P Pt'
_chemical_formula_weight         1000.86
_chemical_name_systematic
; 
Chloro-(N,N-dimethylbenzylamine-\kN,\kC)(tris(para-trifluoromethyl-
phenyl)phosphane)platinum(II) bis(dichloromethane) solvate
;
_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                 115.1630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6261(12)
_cell_length_b                   20.2034(17)
_cell_length_c                   14.4902(12)
_cell_measurement_reflns_used    7385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.545
_cell_volume                     3610.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scan
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36873
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       needle
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.779
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0581P)^2^+57.9505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                6480
_reflns_number_total             6979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401973k_si_002.cif
_cod_data_source_block           aml2bs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336841