C-H Bond Activation by Hyperconjugation with Al-C Bonds and by Chelating Coordination of the Hydride Ion
Werner Uhl; Andrej Vinogradov; Stefan Grimme; Journal of the American Chemical Society 129 (2007) 11259–11264; doi:10.1021/ja073657u

data_4109911
_publ_section_title
;
 C-H Bond Activation by Hyperconjugation with Al-C Bonds and by Chelating
 Coordination of the Hydride Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11259
_journal_page_last               11264
_journal_paper_doi               10.1021/ja073657u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C15 H30 Al2'
_chemical_formula_weight         264.35
_chemical_name_systematic
; 
 ? 
;
_chemical_temperature_decomposition 422
_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                91.388(3)
_cell_angle_beta                 102.358(3)
_cell_angle_gamma                114.027(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3953(12)
_cell_length_b                   9.4464(14)
_cell_length_c                   12.6950(18)
_cell_measurement_reflns_used    'all measured'
_cell_measurement_temperature    153(2)
_cell_volume                     891.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10244
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_description       fragment
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3935
_reflns_number_total             5116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073657usi20070606_041427.cif
_cod_data_source_block           sad_(2)
_cod_database_code               4109911