Comparison of thermodynamic and kinetic aspects of oxidative addition of PhE-EPh (E = S, Se, Te) to Mo(CO)3(PR3)2, W(CO)3(PR3)2, and Mo(N[tBu]Ar)3 complexes. The role of oxidation state and ancillary ligands in metal complex induced chalcogenyl radical generation.
McDonough, James E; Weir, John J; Sukcharoenphon, Kengkaj; Hoff, Carl D; Kryatova, Olga P; Rybak-Akimova, Elena V; Scott, Brian L; Kubas, Gregory J; Mendiratta, Arjun; Cummins, Christopher C; Journal of the American Chemical Society 128 (2006) 10295–10303; doi:10.1021/ja063250+

data_4101557
_publ_section_title
;
 Comparison of thermodynamic and kinetic aspects of oxidative addition
 of PhE-EPh (E = S, Se, Te) to Mo(CO)3(PR3)2, W(CO)3(PR3)2, and
 Mo(N[tBu]Ar)3 complexes. The role of oxidation state and ancillary
 ligands in metal complex induced chalcogenyl radical generation.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10295
_journal_page_last               10303
_journal_paper_doi               10.1021/ja063250+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C27 H47 O3 P2 Te W'
_chemical_formula_weight         793.04
_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                75.872(6)
_cell_angle_beta                 79.373(8)
_cell_angle_gamma                89.993(8)
_cell_formula_units_Z            4
_cell_length_a                   12.154(5)
_cell_length_b                   16.218(7)
_cell_length_c                   16.684(7)
_cell_measurement_temperature    203(2)
_cell_volume                     3131(2)
_computing_cell_refinement       'Bruker SAINT (v. 5.00, Bruker 1998)'
_computing_data_collection       'Siemens SMART (v. 4.202, Siemens 1996)'
_computing_data_reduction        'Bruker SAINT (v. 5.00, Bruker 1998)'
_computing_molecular_graphics    'Bruker AXS SHEXTL (v. 5.10)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker P4/CCD'
_diffrn_measurement_method       '\f scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19754
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    4.729
_exptl_absorpt_correction_T_max  0.5183
_exptl_absorpt_correction_T_min  0.3130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.628
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10297
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+111.6795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                8378
_reflns_number_total             10297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063250+si20060606_032903.cif
_cod_data_source_block           ccd758
_cod_database_code               4101557