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_4079428
_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         'C21 H39 N O Si W'
_chemical_formula_sum            'C21 H39 N O Si W'
_chemical_formula_weight         533.47
_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                 109.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9969(5)
_cell_length_b                   14.8174(6)
_cell_length_c                   14.7423(6)
_cell_measurement_reflns_used    9836
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      60.261
_cell_measurement_theta_min      4.803
_cell_volume                     2259.07(17)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37697
_diffrn_reflns_theta_full        30.19
_diffrn_reflns_theta_max         30.19
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.175
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.4187
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.9282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                5998
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300742y_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        2259.06(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4079428