Kinetico-Mechanistic Insight into the Platinum-Mediated C−C Coupling of Fluorinated Arenes
Calvet, Teresa; Crespo, Margarita; Font-Bardia, Mercè; Gómez, Kerman; González, Gabriel; Martínez, Manuel; Organometallics 28 (2009) 5096–; doi:10.1021/om9004934

data_4069900
_publ_section_title
;
 Kinetico-Mechanistic Insight into the Platinum-Mediated C&#x2212;C
 Coupling of Fluorinated Arenes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5096
_journal_paper_doi               10.1021/om9004934
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C38 H25 Br Cl F5 N P Pt'
_chemical_formula_sum            'C38 H25 Br Cl F5 N P Pt'
_chemical_formula_weight         932.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.65(3)
_cell_angle_beta                 98.54(3)
_cell_angle_gamma                109.89(3)
_cell_formula_units_Z            2
_cell_length_a                   12.233(7)
_cell_length_b                   12.259(5)
_cell_length_c                   13.842(6)
_cell_measurement_reflns_used    1562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1722.8(16)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi 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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.38
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.58
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                8249
_reflns_number_total             10973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9004934_si_003.cif
_cod_data_source_block           mcmm35a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069900