Transmetalation of Methyl Groups Supported by PtII-AuI Bonds in the Gas Phase, in Silico, and in Solution
Daniel Serra; Marc-Etienne Moret; Peter Chen; Journal of the American Chemical Society 133 (2011) 8914–8926; doi:10.1021/ja110405q

data_4106228
_publ_contact_author_email       schweizer@org.chem.ethz.ch
_publ_contact_author_name        'B. Schweizer'
_publ_section_title
;
 Transmetalation of Methyl Groups Supported by PtII-AuI Bonds in the Gas
 Phase, in Silico, and in Solution
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8914
_journal_page_last               8926
_journal_paper_doi               10.1021/ja110405q
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C32 H12 B F24 -1 , C10 H28 P3 Pt +1'
_chemical_formula_sum            'C42 H40 B F24 P3 Pt'
_chemical_formula_weight         1299.557
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                86.982(2)
_cell_angle_beta                 85.996(2)
_cell_angle_gamma                69.5802(12)
_cell_formula_units_Z            4
_cell_length_a                   12.4804(3)
_cell_length_b                   12.9209(4)
_cell_length_c                   33.2367(12)
_cell_measurement_reflns_used    83104
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.753
_cell_volume                     5008.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.742
_diffrn_measured_fraction_theta_max 0.742
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.05398
_diffrn_orient_matrix_UB_12      -0.06544
_diffrn_orient_matrix_UB_13      -0.01165
_diffrn_orient_matrix_UB_21      0.06154
_diffrn_orient_matrix_UB_22      -0.02227
_diffrn_orient_matrix_UB_23      0.05043
_diffrn_orient_matrix_UB_31      -0.01598
_diffrn_orient_matrix_UB_32      0.01126
_diffrn_orient_matrix_UB_33      0.02298
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            25172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       needle
_exptl_crystal_F_000             2544.0
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .012
_exptl_crystal_size_min          .003
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         13098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2149
_reflns_number_gt                7610
_reflns_number_total             13098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110405q_si_003.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H40 B F24 P3 Pt '
_cod_database_code               4106228