Metal "Capture" by a Heterotrimetalloligand, Heterometallic d10-d10 Interactions, and Unexpected Iron-to-Platinum Silyl Ligand Migration: a Combined Experimental and Theoretical Study
Walter Schuh; Pierre Braunstein; Marc Bénard; Marie-Madeleine Rohmer; Richard Welter; Journal of the American Chemical Society 127 (2005) 10250–10258; doi:10.1021/ja051389z

data_4111798
_publ_contact_author_address
;
Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         0390241322
_publ_contact_author_name
;
Pierre Braunstein
;
_publ_contact_author_phone       0390241308
_publ_section_title
;
 Metal "Capture" by a Heterotrimetalloligand, Heterometallic d10-d10
 Interactions, and Unexpected Iron-to-Platinum Silyl Ligand Migration: a
 Combined Experimental and Theoretical Study
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10250
_journal_page_last               10258
_journal_paper_doi               10.1021/ja051389z
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C62 H62 Fe2 Hg O12 P4 Pt Si2, 0.5(C12 H12)'
_chemical_formula_sum            'C68 H68 Fe2 Hg O12 P4 Pt Si2'
_chemical_formula_weight         1764.66
_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_date             1-11-02
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.03(5)
_cell_angle_beta                 100.74(5)
_cell_angle_gamma                91.62(5)
_cell_formula_units_Z            2
_cell_length_a                   12.916(2)
_cell_length_b                   13.027(2)
_cell_length_c                   21.059(5)
_cell_measurement_reflns_used    110704
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     3409.4(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'ATOMS V6 (Dowty, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19763
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       prism
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         19762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                15055
_reflns_number_total             19762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051389zsi20050506_105223.cif
_cod_data_source_block           wal
_cod_database_code               4111798