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_4068134
_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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.3285(6)
_cell_length_b                   15.5488(9)
_cell_length_c                   25.2601(16)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      66.402
_cell_measurement_theta_min      5.342
_cell_volume                     3663.9(4)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27804
_diffrn_reflns_theta_full        33.21
_diffrn_reflns_theta_max         33.21
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    6.310
_exptl_absorpt_correction_T_max  0.3881
_exptl_absorpt_correction_T_min  0.1872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.985
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0262P)^2^+5.5999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                5291
_reflns_number_total             6792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201133r_si_001.cif
_cod_data_source_block           4_star
_cod_database_code               4068134