Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl Complex
Stephen H. K. Ng; Craig S. Adams; Trevor W. Hayton; Peter Legzdins; Brian O. Patrick; Journal of the American Chemical Society 125 (2003) 15210–15223; doi:10.1021/ja037076q

data_4114454
_publ_section_title
;
 Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15210
_journal_page_last               15223
_journal_paper_doi               10.1021/ja037076q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C21 H35 N O W'
_chemical_formula_weight         501.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.201(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1734(7)
_cell_length_b                   16.9621(11)
_cell_length_c                   13.2647(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2055.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4497
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    5.627
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.379
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                3684
_reflns_number_total             4496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037076qsi20030704_013328.cif
_cod_data_source_block           complex21
_cod_database_code               4114454