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_4319309
_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_formula_sum            'C40 H56 Al2 B2 O2'
_chemical_formula_weight         644.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1456(12)
_cell_length_b                   16.4011(14)
_cell_length_c                   11.5273(14)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      5.03
_cell_volume                     1926.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2955
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        2.88
_diffrn_standards_interval_count 797
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       Rhombs
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0109(27)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+0.8791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1929
_refine_ls_wR_factor_obs         0.1734
_reflns_number_observed          2166
_reflns_number_total             2833
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000895g_2.cif
_cod_data_source_block           VG9712
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+0.8791P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+0.8791P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1926.7(4)
_cod_original_formula_sum        'C40 H56 B2 O2 Al2'
_cod_database_code               4319309