Formation and Unexpected Catalytic Reactivity of Organoaluminum Boryloxides
Vernon C. Gibson; Sergio Mastroianni; Andrew J. P. White; David J. Williams; Inorganic Chemistry 40 (2001) 826–827; doi:10.1021/ic000895g

data_4319308
_publ_section_title
;
 Formation and Unexpected Catalytic Reactivity of Organoaluminum
 Boryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              826
_journal_page_last               827
_journal_paper_doi               10.1021/ic000895g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C40 H56 Al2 B2 O2)(C6 H14)'
_chemical_formula_sum            'C46 H70 Al2 B2 O2'
_chemical_formula_weight         730.6
_chemical_name_common            '[{(mes)2BOAlMe2}2].(hexane)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-06-09T12:12:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6105(2)
_cell_length_b                   32.4635(6)
_cell_length_c                   17.2057(3)
_cell_measurement_reflns_used    46568
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     9277.9(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38237
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9628
_exptl_absorpt_correction_T_min  0.9628
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.06
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+5.0513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.157
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                6051
_reflns_number_total             8152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000895g_1.cif
_cod_data_source_block           jun1100
_cod_original_sg_symbol_Hall     '-P 2bc 2ac'
_cod_database_code               4319308