Intramolecular C−H Activation by Putative Terminal Two-Coordinate Manganese(III) Imido Intermediates: Hydrogen Abstraction from a Phenyl Group
Ni, Chengbao; Fettinger, James C.; Power, Philip P.; Organometallics 29 (2010) 269–; doi:10.1021/om9007136

data_4067274
_publ_section_title
;
 Intramolecular C&#x2212;H Activation by Putative Terminal Two-Coordinate
 Manganese(III) Imido Intermediates: Hydrogen Abstraction from a Phenyl
 Group
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              269
_journal_paper_doi               10.1021/om9007136
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C118 H167 Mn2 N, 2.5(C6 H14)'
_chemical_formula_sum            'C133 H202 Mn2 N'
_chemical_formula_weight         1925.92
_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                 98.2220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9514(6)
_cell_length_b                   14.3494(4)
_cell_length_c                   41.6416(13)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      2.58
_cell_volume                     12390.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            86181
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9804
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/3 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4164
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         22419
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1461P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                12268
_reflns_number_total             22419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9007136_si_002.cif
_cod_data_source_block           cbn220cb
_cod_original_cell_volume        12390.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067274