Electrophilic Fluorination of Organoplatinum(II) Iodides: Iodine and Platinum Atoms as Competing Fluorination Sites
Ina S. Dubinsky-Davidchik; Shay Potash; Israel Goldberg; Arkadi Vigalok; Andrei N. Vedernikov; Journal of the American Chemical Society 134 (2012) 14027–14032; doi:10.1021/ja3039272

data_4118536
_publ_section_title
;
 Electrophilic Fluorination of Organoplatinum(II) Iodides: Iodine and
 Platinum Atoms as Competing Fluorination Sites
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14027
_journal_page_last               14032
_journal_paper_doi               10.1021/ja3039272
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C35 H59 I P2 Pt, 0.5(C6 H4 Cl)'
_chemical_formula_sum            'C38 H61 Cl0.5 I P2 Pt'
_chemical_formula_weight         919.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.6488(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5173(2)
_cell_length_b                   19.3150(5)
_cell_length_c                   16.6447(4)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.67
_cell_volume                     3789.89(15)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. \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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25787
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.661
_exptl_absorpt_correction_T_max  0.5415
_exptl_absorpt_correction_T_min  0.3353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0434P)^2^+4.3495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                7277
_reflns_number_total             8993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3039272_si_002.cif
_cod_data_source_block           ar57
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H61 Cl0.50 I P2 Pt'
_cod_database_code               4118536