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_4106227
_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         'C57 H46 B F24 P3 Pt '
_chemical_formula_sum            'C57 H46 B F24 P3 Pt'
_chemical_formula_weight         1485.770
_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                103.5564(7)
_cell_angle_beta                 110.0438(9)
_cell_angle_gamma                103.8094(7)
_cell_formula_units_Z            2
_cell_length_a                   14.0088(2)
_cell_length_b                   14.8434(3)
_cell_length_c                   16.4241(3)
_cell_measurement_reflns_used    49321
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.753
_cell_volume                     2922.46(10)
_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
'SIR97(Altomare et al., J. Appl. Cryst.,1999)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.07834
_diffrn_orient_matrix_UB_12      -0.01989
_diffrn_orient_matrix_UB_13      0.00654
_diffrn_orient_matrix_UB_21      0.01547
_diffrn_orient_matrix_UB_22      -0.02175
_diffrn_orient_matrix_UB_23      0.06898
_diffrn_orient_matrix_UB_31      0.01285
_diffrn_orient_matrix_UB_32      -0.06787
_diffrn_orient_matrix_UB_33      0.00140
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.082
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42200
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1464.0
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .105
_refine_diff_density_max         1.305
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13284
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.032
_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          0.1095
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                11614
_reflns_number_total             13284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110405q_si_002.cif
_cod_data_source_block           global
_cod_original_cell_volume        2922.46(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C57 H46 B F24 P3 Pt '
_cod_database_code               4106227