Parallel Modes of C-H Bond Activation Initiated by Cp*Mo(NO)(CH2CMe3)(C6H5) at Ambient Temperatures1
Kenji Wada; Craig B. Pamplin; Peter Legzdins; Journal of the American Chemical Society 124 (2002) 9680–9681; doi:10.1021/ja027080m

data_4115050
_publ_section_title
;
 Parallel Modes of C-H Bond Activation Initiated by
 Cp*Mo(NO)(CH2CMe3)(C6H5) at Ambient Temperatures1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9680
_journal_page_last               9681
_journal_paper_doi               10.1021/ja027080m
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C27 H30 Mo N2 O'
_chemical_formula_weight         494.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.8177(4)
_cell_length_b                   14.3141(9)
_cell_length_c                   20.5603(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2300.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5081
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.591
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1024
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                3988
_reflns_number_total             5081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja027080m_s2.cif
_cod_data_source_block           benzyne
_cod_database_code               4115050