Synthesis, Structure, and Properties of a Stable 1,2-Dibromodialumane(4) Bearing a Bulky Aryl Substituent
Agou, Tomohiro; Nagata, Koichi; Sakai, Heisuke; Furukawa, Yukio; Tokitoh, Norihiro; Organometallics 31 (2012) 3806–; doi:10.1021/om300237q

data_4078300
_publ_section_title
;
 Synthesis, Structure, and Properties of a Stable 1,2-Dibromodialumane(4)
 Bearing a Bulky Aryl Substituent
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3806
_journal_paper_doi               10.1021/om300237q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C40 H82 Al2 Br2 Si8'
_chemical_formula_sum            'C40 H82 Al2 Br2 Si8'
_chemical_formula_weight         1001.56
_chemical_name_common            Bbp2Al2Br2
_chemical_name_systematic
1,2-Bis(2,6-bis(bis(trimethylsilyl)methyl)phenyl)-1,2-dibromodialumane
_chemical_properties_physical
'air-sensitive, moisture-sensitive, oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2012-03-05 # Formatted by publCIF
;
_cell_angle_alpha                90.723(3)
_cell_angle_beta                 102.640(3)
_cell_angle_gamma                107.248(7)
_cell_formula_units_Z            1
_cell_length_a                   9.2102(6)
_cell_length_b                   12.6539(9)
_cell_length_c                   12.6874(10)
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.65
_cell_volume                     1373.16(18)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics
;
Yadokari-XG 2009 (Wakita Nemoto et al., 2009)
;
_computing_publication_material
;
Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11223
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Rigaku VariMax'
_diffrn_standards_number         11223
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.8478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobsen, R. (1998) Private communication 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             530
_exptl_crystal_recrystallization_method toluene
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2974
_reflns_number_total             4984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300237q_si_001.cif
_cod_data_source_block           BbpBrAlAlBrBbp
_cod_original_cell_volume        1373.16(17)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4078300