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_4067074
_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         'C14 H26 Al O2, C24 H20 B, 2(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                69.385(9)
_cell_angle_beta                 79.352(9)
_cell_angle_gamma                73.116(10)
_cell_formula_units_Z            2
_cell_length_a                   12.720(5)
_cell_length_b                   13.425(5)
_cell_length_c                   13.592(5)
_cell_measurement_reflns_used    1242
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.15
_cell_volume                     2069.9(14)
_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 0.984
_diffrn_measured_fraction_theta_max 0.904
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17108
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1035
_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^)+(0.1117P)^2^+2.7083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                3639
_reflns_number_total             7631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100809h_si_002.cif
_cod_data_source_block           2a
_cod_database_code               4067074