Intermolecular C‒H Activations of Hydrocarbons Initiated by a Tungsten Trimethylsilylallyl Complex
Chow, Catherine; Patrick, Brian O.; Legzdins, Peter; Organometallics 31 (2012) 7453–; doi:10.1021/om300742y

data_4079429
_publ_section_title
;
 Intermolecular C--H Activations of Hydrocarbons Initiated by a Tungsten
 Trimethylsilylallyl Complex
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              7453
_journal_paper_doi               10.1021/om300742y
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C19 H36 N O P Si W'
_chemical_formula_sum            'C19 H36 N O P Si W'
_chemical_formula_weight         537.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.876(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.367(5)
_cell_length_b                   9.883(3)
_cell_length_c                   30.526(9)
_cell_measurement_reflns_used    9433
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.9285
_cell_measurement_theta_min      2.4765
_cell_volume                     4501(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1993)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_diffrn_measurement_method       'area detector'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30064
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    5.264
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+7.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                4735
_reflns_number_total             5346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300742y_si_001.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4079429