Bis(allyl)aluminum Cation, Tris(allyl)aluminum, and Tetrakis(allyl)aluminate: Synthesis, Characterization, and Reactivity†
Lichtenberg, Crispin; Robert, Dominique; Spaniol, Thomas P.; Okuda, Jun; Organometallics 29 (2010) 5714–; doi:10.1021/om100809h

data_4067075
_publ_section_title
;
 Bis(allyl)aluminum Cation, Tris(allyl)aluminum, and
 Tetrakis(allyl)aluminate: Synthesis, Characterization, and
 Reactivity&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5714
_journal_paper_doi               10.1021/om100809h
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C42 H54 Al B O3, C4 H8 O'
_chemical_formula_sum            'C46 H62 Al B O4'
_chemical_formula_weight         716.75
_chemical_name_systematic
;
 ?
;
_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                70.859(6)
_cell_angle_beta                 82.787(6)
_cell_angle_gamma                76.337(6)
_cell_formula_units_Z            2
_cell_length_a                   12.073(3)
_cell_length_b                   13.120(3)
_cell_length_c                   14.328(3)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.15
_cell_volume                     2080.5(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'APEX Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'INCOATEC microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18724
_diffrn_reflns_theta_full        24.08
_diffrn_reflns_theta_max         24.08
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3760
_reflns_number_total             5995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100809h_si_002.cif
_cod_data_source_block           2b
_cod_database_code               4067075