Factors Influencing the Outcomes of Intermolecular C‒H Activations of Hydrocarbons Initiated by CpW(NO)(CH2CMe3)(η3-allyl) Complexes (Cp = η5-C5Me5(Cp*), η5-C5Me4H (Cp′))
Baillie, Rhett A.; Tran, Tommy; Lalonde, Kathryn M.; Tsang, Jenkins Y. K.; Thibault, Michelle E.; Patrick, Brian O.; Legzdins, Peter; Organometallics 31 (2012) 1055–; doi:10.1021/om201133r

data_4068133
_publ_section_title
;
 Factors Influencing the Outcomes of Intermolecular C--H Activations of
 Hydrocarbons Initiated by CpW(NO)(CH2CMe3)(\h3-allyl) Complexes (Cp =
 \h5-C5Me5(Cp*), \h5-C5Me4H (Cp&#x2032;))
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1055
_journal_paper_doi               10.1021/om201133r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C20 H27 N1 O1 W1'
_chemical_formula_sum            'C20 H27 N O W'
_chemical_formula_weight         481.28
_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                85.138(5)
_cell_angle_beta                 88.498(5)
_cell_angle_gamma                61.891(4)
_cell_formula_units_Z            2
_cell_length_a                   8.4341(9)
_cell_length_b                   8.4965(9)
_cell_length_c                   14.4435(15)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      63.097
_cell_measurement_theta_min      5.454
_cell_volume                     909.55(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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21333
_diffrn_reflns_theta_full        31.65
_diffrn_reflns_theta_max         31.65
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    6.355
_exptl_absorpt_correction_T_max  0.5297
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         9.664
_refine_diff_density_min         -5.073
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+8.0002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5745
_reflns_number_total             5994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201133r_si_001.cif
_cod_data_source_block           2a_star
_cod_database_code               4068133