Mechanistic Insight into Hydrosilylation Reactions Catalyzed by High Valent Re\τbX (X = O, NAr, or N) Complexes: The Silane (SiH) Does Not Add across the Metal-Ligand Multiple Bond
Guodong Du; Phillip E. Fanwick; Mahdi M. Abu-Omar; Journal of the American Chemical Society 129 (2007) 5180–5187; doi:10.1021/ja068872+

data_4111344
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Mechanistic Insight into Hydrosilylation Reactions Catalyzed by High
 Valent Re\\tbX (X = O, NAr, or N) Complexes: The Silane (SiH) Does Not
 Add across the Metal-Ligand Multiple Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5180
_journal_page_last               5187
_journal_paper_doi               10.1021/ja068872+
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C36 H31 Cl2 O1 P2 Re1'
_chemical_formula_sum            'C36 H31 Cl2 O P2 Re'
_chemical_formula_weight         798.70
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0285(3)
_cell_length_b                   16.6735(3)
_cell_length_c                   21.7549(4)
_cell_measurement_reflns_used    58558
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     6539.5(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 1997) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (DIRDIF99, Beurskins, 1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58558
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_T_max  0.3279
_exptl_absorpt_correction_T_min  0.2678
_exptl_absorpt_correction_type   'multi-scan (Otwinowski & Minor, 1997)'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       chunk
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         7.33
_refine_diff_density_min         -3.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.092
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.1001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.146
_refine_ls_wR_factor_ref         0.163
_reflns_number_gt                5437
_reflns_number_total             8408
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            ja068872si20061218_055142_1.cif
_cod_data_source_block           D2094-ReOCl2H(PPh3)2-4a
_cod_original_formula_sum        'C36 H31 Cl2 O1 P2 Re1'
_cod_database_code               4111344