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_4079432
_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_sum            'C21 H39 Mo N O Si'
_chemical_formula_weight         445.56
_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                 109.992(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.045(2)
_cell_length_b                   14.930(3)
_cell_length_c                   14.878(3)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    278(2)
_cell_measurement_theta_max      28.845
_cell_measurement_theta_min      2.8155
_cell_volume                     2305.6(8)
_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      278(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16753
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                4453
_reflns_number_total             6475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300742y_si_001.cif
_cod_data_source_block           12
_cod_original_cell_volume        2305.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079432