Countercations Direct One- or Two-Electron Oxidation of an Al(III) Complex and Al(III)-Oxo Intermediates Activate C-H Bonds
Thomas W. Myers; Louise A. Berben; Journal of the American Chemical Society 133 (2011) 11865–11867; doi:10.1021/ja203842s

data_4106502
_publ_section_title
;
 Countercations Direct One- or Two-Electron Oxidation of an Al(III)
 Complex and Al(III)-Oxo Intermediates Activate C-H Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11865
_journal_page_last               11867
_journal_paper_doi               10.1021/ja203842s
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C49.4 H63 Al N4 Na O5'
_chemical_formula_weight         842.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.444(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9944(6)
_cell_length_b                   11.5379(4)
_cell_length_c                   23.2756(7)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.54
_cell_volume                     5091.8(3)
_computing_cell_refinement       'Bruker Duo'
_computing_data_collection       'Bruker Duo'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31807
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1457P)^2^+5.4908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                7210
_reflns_number_total             9359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203842s_si_002_1.cif
_cod_data_source_block           twm33
_cod_original_formula_sum        'C49.40 H63 Al N4 Na O5'
_cod_database_code               4106502